3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C90H140F2N12O10 — CID 158640280

IUPAC3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESC.C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(OC2CCOC2)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC2CC(O)C2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC2CCC(OC)CC2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCCOC)c(OCC2CCOCC2)c1
InChIInChI=1S/C25H39N3O4.C22H33N3O2.C21H29F2N3O2.C19H27N3O2.3CH4/c1-4-5-11-28(2)18-22-17-26-27-25(22)21-7-8-23(31-13-6-12-29-3)24(16-21)32-19-20-9-14-30-15-10-20;1-4-5-14-25(2)16-18-15-23-24-22(18)17-6-8-20(9-7-17)27-21-12-10-19(26-3)11-13-21;1-4-5-7-26(3)13-16-12-24-25-20(16)15-9-17(21(2,22)23)11-19(10-15)28-18-6-8-27-14-18;1-3-4-9-22(2)13-15-12-20-21-19(15)14-5-7-17(8-6-14)24-18-10-16(23)11-18;;;/h7-8,16-17,20H,4-6,9-15,18-19H2,1-3H3,(H,26,27);6-9,15,19,21H,4-5,10-14,16H2,1-3H3,(H,23,24);9-12,18H,4-8,13-14H2,1-3H3,(H,24,25);5-8,12,16,18,23H,3-4,9-11,13H2,1-2H3,(H,20,21);3*1H4
InChIKeyIAHFUEAPIKVNTN-UHFFFAOYSA-N
MW1588.18 g/mol
LogP18.88
Rot. Bonds40

About 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 158640280) has the molecular formula C90H140F2N12O10 and a molecular weight of 1588.18 g/mol. Its IUPAC name is 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID158640280
Molecular FormulaC90H140F2N12O10
Molecular Weight1588.18 g/mol
Exact Mass1587.08
IUPAC Name3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESC.C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(OC2CCOC2)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC2CC(O)C2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC2CCC(OC)CC2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCCOC)c(OCC2CCOCC2)c1
InChIInChI=1S/C25H39N3O4.C22H33N3O2.C21H29F2N3O2.C19H27N3O2.3CH4/c1-4-5-11-28(2)18-22-17-26-27-25(22)21-7-8-23(31-13-6-12-29-3)24(16-21)32-19-20-9-14-30-15-10-20;1-4-5-14-25(2)16-18-15-23-24-22(18)17-6-8-20(9-7-17)27-21-12-10-19(26-3)11-13-21;1-4-5-7-26(3)13-16-12-24-25-20(16)15-9-17(21(2,22)23)11-19(10-15)28-18-6-8-27-14-18;1-3-4-9-22(2)13-15-12-20-21-19(15)14-5-7-17(8-6-14)24-18-10-16(23)11-18;;;/h7-8,16-17,20H,4-6,9-15,18-19H2,1-3H3,(H,26,27);6-9,15,19,21H,4-5,10-14,16H2,1-3H3,(H,23,24);9-12,18H,4-8,13-14H2,1-3H3,(H,24,25);5-8,12,16,18,23H,3-4,9-11,13H2,1-2H3,(H,20,21);3*1H4
InChIKeyIAHFUEAPIKVNTN-UHFFFAOYSA-N
XLogP18.88
TPSA230.98 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.18
LogP ≤ 518.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 158640280) is 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is C.C.C.CCCCN(C)Cc1cn[nH]c1-c1cc(OC2CCOC2)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC2CC(O)C2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OC2CCC(OC)CC2)cc1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCCOC)c(OCC2CCOCC2)c1.
What is the InChIKey of 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is IAHFUEAPIKVNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4.C22H33N3O2.C21H29F2N3O2.C19H27N3O2.3CH4/c1-4-5-11-28(2)18-22-17-26-27-25(22)21-7-8-23(31-13-6-12-29-3)24(16-21)32-19-20-9-14-30-15-10-20;1-4-5-14-25(2)16-18-15-23-24-22(18)17-6-8-20(9-7-17)27-21-12-10-19(26-3)11-13-21;1-4-5-7-26(3)13-16-12-24-25-20(16)15-9-17(21(2,22)23)11-19(10-15)28-18-6-8-27-14-18;1-3-4-9-22(2)13-15-12-20-21-19(15)14-5-7-17(8-6-14)24-18-10-16(23)11-18;;;/h7-8,16-17,20H,4-6,9-15,18-19H2,1-3H3,(H,26,27);6-9,15,19,21H,4-5,10-14,16H2,1-3H3,(H,23,24);9-12,18H,4-8,13-14H2,1-3H3,(H,24,25);5-8,12,16,18,23H,3-4,9-11,13H2,1-2H3,(H,20,21);3*1H4.
What are the key properties of 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 1588.18 g/mol, XLogP of 18.88, 40 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]cyclobutan-1-ol;N-[[5-[3-(1,1-difluoroethyl)-5-(oxolan-3-yloxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-[[5-[4-(4-methoxycyclohexyl)oxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[4-(3-methoxypropoxy)-3-(oxan-4-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 158640280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).