1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H26F3N5O — CID 126665771

IUPAC1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)c1
InChIInChI=1S/C30H26F3N5O/c1-19-5-2-7-22(13-19)28(35-18-20-11-12-20)23-8-4-9-24(15-23)36-29(39)26-16-27(30(31,32)33)37-38(26)25-10-3-6-21(14-25)17-34/h2-10,13-16,20,28,35H,11-12,18H2,1H3,(H,36,39)
InChIKeyWQFVCHCAURZFQM-UHFFFAOYSA-N
MW529.57 g/mol
LogP6.41
Rot. Bonds8

About 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665771) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665771
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Name1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)c1
InChIInChI=1S/C30H26F3N5O/c1-19-5-2-7-22(13-19)28(35-18-20-11-12-20)23-8-4-9-24(15-23)36-29(39)26-16-27(30(31,32)33)37-38(26)25-10-3-6-21(14-25)17-34/h2-10,13-16,20,28,35H,11-12,18H2,1H3,(H,36,39)
InChIKeyWQFVCHCAURZFQM-UHFFFAOYSA-N
XLogP6.41
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665771) is 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(C#N)c3)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WQFVCHCAURZFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-19-5-2-7-22(13-19)28(35-18-20-11-12-20)23-8-4-9-24(15-23)36-29(39)26-16-27(30(31,32)33)37-38(26)25-10-3-6-21(14-25)17-34/h2-10,13-16,20,28,35H,11-12,18H2,1H3,(H,36,39).
What are the key properties of 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).