N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C65H83ClF6N12O3 — CID 162125472

About N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 162125472) has the molecular formula C65H83ClF6N12O3 and a molecular weight of 1229.90 g/mol. Its IUPAC name is N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
• PubChem CID: 162125472
• Molecular Formula: C65H83ClF6N12O3
• Molecular Weight: 1229.90 g/mol
• Exact Mass: 1228.63
• IUPAC Name: N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
• SMILES: CCCCN(C)Cc1cn[nH]c1-c1cc(OCCC(C)C)c(Cl)c(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(Oc2ccccn2)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(Oc2cncnc2)cc(C(C)(F)F)c1
• InChI: InChI=1S/C22H32ClF2N3O.C22H26F2N4O.C21H25F2N5O/c1-6-7-9-28(5)14-17-13-26-27-21(17)16-11-18(22(4,24)25)20(23)19(12-16)29-10-8-15(2)3;1-4-5-10-28(3)15-17-14-26-27-21(17)16-11-18(22(2,23)24)13-19(12-16)29-20-8-6-7-9-25-20;1-4-5-6-28(3)13-16-10-26-27-20(16)15-7-17(21(2,22)23)9-18(8-15)29-19-11-24-14-25-12-19/h11-13,15H,6-10,14H2,1-5H3,(H,26,27);6-9,11-14H,4-5,10,15H2,1-3H3,(H,26,27);7-12,14H,4-6,13H2,1-3H3,(H,26,27)
• InChIKey: ZHYQUPGMWYCQAD-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 162.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.90
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?

The IUPAC name of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 162125472) is N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

What is the SMILES notation for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?

The canonical SMILES for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1cc(OCCC(C)C)c(Cl)c(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(Oc2ccccn2)cc(C(C)(F)F)c1.CCCCN(C)Cc1cn[nH]c1-c1cc(Oc2cncnc2)cc(C(C)(F)F)c1.

What is the InChIKey of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?

The InChIKey is ZHYQUPGMWYCQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClF2N3O.C22H26F2N4O.C21H25F2N5O/c1-6-7-9-28(5)14-17-13-26-27-21(17)16-11-18(22(4,24)25)20(23)19(12-16)29-10-8-15(2)3;1-4-5-10-28(3)15-17-14-26-27-21(17)16-11-18(22(2,23)24)13-19(12-16)29-20-8-6-7-9-25-20;1-4-5-6-28(3)13-16-10-26-27-20(16)15-7-17(21(2,22)23)9-18(8-15)29-19-11-24-14-25-12-19/h11-13,15H,6-10,14H2,1-5H3,(H,26,27);6-9,11-14H,4-5,10,15H2,1-3H3,(H,26,27);7-12,14H,4-6,13H2,1-3H3,(H,26,27).

What are the key properties of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?

N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 1229.90 g/mol, XLogP of 17.11, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyridin-2-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[3-(1,1-difluoroethyl)-5-pyrimidin-5-yloxyphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 162125472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).