N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine

C98H145N17O7 — CID 160690331

IUPACN-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(OC(CC)COC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC(COC)C(C)C)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(O[C@@H](C)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(O[C@H](C)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccncn2)cc1
InChIInChI=1S/C21H33N3O2.C20H31N3O2.C19H23N5O.2C19H29N3O/c1-6-7-12-24(4)14-18-13-22-23-21(18)17-8-10-19(11-9-17)26-20(15-25-5)16(2)3;1-5-7-12-23(3)14-17-13-21-22-20(17)16-8-10-19(11-9-16)25-18(6-2)15-24-4;1-3-4-11-24(2)13-16-12-22-23-19(16)15-5-7-17(8-6-15)25-18-9-10-20-14-21-18;2*1-5-7-12-22(4)14-17-13-20-21-19(17)16-8-10-18(11-9-16)23-15(3)6-2/h8-11,13,16,20H,6-7,12,14-15H2,1-5H3,(H,22,23);8-11,13,18H,5-7,12,14-15H2,1-4H3,(H,21,22);5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,23);2*8-11,13,15H,5-7,12,14H2,1-4H3,(H,20,21)/t;;;2*15-/m...10/s1
InChIKeyRPHZQRLPWNUWSG-HLSXXQFHSA-N
MW1673.35 g/mol
LogP21.33
Rot. Bonds48

About N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine

N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 160690331) has the molecular formula C98H145N17O7 and a molecular weight of 1673.35 g/mol. Its IUPAC name is N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
PubChem CID160690331
Molecular FormulaC98H145N17O7
Molecular Weight1673.35 g/mol
Exact Mass1672.15
IUPAC NameN-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(OC(CC)COC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC(COC)C(C)C)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(O[C@@H](C)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(O[C@H](C)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccncn2)cc1
InChIInChI=1S/C21H33N3O2.C20H31N3O2.C19H23N5O.2C19H29N3O/c1-6-7-12-24(4)14-18-13-22-23-21(18)17-8-10-19(11-9-17)26-20(15-25-5)16(2)3;1-5-7-12-23(3)14-17-13-21-22-20(17)16-8-10-19(11-9-16)25-18(6-2)15-24-4;1-3-4-11-24(2)13-16-12-22-23-19(16)15-5-7-17(8-6-15)25-18-9-10-20-14-21-18;2*1-5-7-12-22(4)14-17-13-20-21-19(17)16-8-10-18(11-9-16)23-15(3)6-2/h8-11,13,16,20H,6-7,12,14-15H2,1-5H3,(H,22,23);8-11,13,18H,5-7,12,14-15H2,1-4H3,(H,21,22);5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,23);2*8-11,13,15H,5-7,12,14H2,1-4H3,(H,20,21)/t;;;2*15-/m...10/s1
InChIKeyRPHZQRLPWNUWSG-HLSXXQFHSA-N
XLogP21.33
TPSA249.99 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.35
LogP ≤ 521.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 160690331) is N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1ccc(OC(CC)COC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC(COC)C(C)C)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(O[C@@H](C)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(O[C@H](C)CC)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(Oc2ccncn2)cc1.
What is the InChIKey of N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is RPHZQRLPWNUWSG-HLSXXQFHSA-N. The full InChI is InChI=1S/C21H33N3O2.C20H31N3O2.C19H23N5O.2C19H29N3O/c1-6-7-12-24(4)14-18-13-22-23-21(18)17-8-10-19(11-9-17)26-20(15-25-5)16(2)3;1-5-7-12-23(3)14-17-13-21-22-20(17)16-8-10-19(11-9-16)25-18(6-2)15-24-4;1-3-4-11-24(2)13-16-12-22-23-19(16)15-5-7-17(8-6-15)25-18-9-10-20-14-21-18;2*1-5-7-12-22(4)14-17-13-20-21-19(17)16-8-10-18(11-9-16)23-15(3)6-2/h8-11,13,16,20H,6-7,12,14-15H2,1-5H3,(H,22,23);8-11,13,18H,5-7,12,14-15H2,1-4H3,(H,21,22);5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,23);2*8-11,13,15H,5-7,12,14H2,1-4H3,(H,20,21)/t;;;2*15-/m...10/s1.
What are the key properties of N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine?
N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 1673.35 g/mol, XLogP of 21.33, 48 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[(2R)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-[(2S)-butan-2-yl]oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxybutan-2-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(1-methoxy-3-methylbutan-2-yl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(4-pyrimidin-4-yloxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 160690331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).