1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide

C31H28F3N5O2 — CID 137355386

IUPAC1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)C(F)F)nn3-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C31H28F3N5O2/c1-41-25-12-10-21(11-13-25)29(36-18-19-8-9-19)22-5-3-6-23(15-22)37-31(40)27-16-26(28(32)30(33)34)38-39(27)24-7-2-4-20(14-24)17-35/h2-7,10-16,19,28-30,36H,8-9,18H2,1H3,(H,37,40)
InChIKeyDLLDBFGAGUBCCU-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.37
Rot. Bonds11

About 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide (PubChem CID 137355386) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide
PubChem CID137355386
Molecular FormulaC31H28F3N5O2
Molecular Weight559.59 g/mol
Exact Mass559.22
IUPAC Name1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)C(F)F)nn3-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C31H28F3N5O2/c1-41-25-12-10-21(11-13-25)29(36-18-19-8-9-19)22-5-3-6-23(15-22)37-31(40)27-16-26(28(32)30(33)34)38-39(27)24-7-2-4-20(14-24)17-35/h2-7,10-16,19,28-30,36H,8-9,18H2,1H3,(H,37,40)
InChIKeyDLLDBFGAGUBCCU-UHFFFAOYSA-N
XLogP6.37
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356201
tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681686
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175579698
N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 161159116
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide
CID 123797776
N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355626
3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide
CID 126689613
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide (CID 137355386) is 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide is COc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)C(F)F)nn3-c3cccc(C#N)c3)c2)cc1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The InChIKey is DLLDBFGAGUBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-41-25-12-10-21(11-13-25)29(36-18-19-8-9-19)22-5-3-6-23(15-22)37-31(40)27-16-26(28(32)30(33)34)38-39(27)24-7-2-4-20(14-24)17-35/h2-7,10-16,19,28-30,36H,8-9,18H2,1H3,(H,37,40).
What are the key properties of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-3-(1,2,2-trifluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 137355386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).