N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide

C25H24N6O — CID 42758769

IUPACN-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3cccn3C)cc2C(=O)N(CCC#N)Cc2cccnc2)cc1
InChIInChI=1S/C25H24N6O/c1-19-8-10-21(11-9-19)31-24(16-22(28-31)23-7-4-14-29(23)2)25(32)30(15-5-12-26)18-20-6-3-13-27-17-20/h3-4,6-11,13-14,16-17H,5,15,18H2,1-2H3
InChIKeyRKAIGVSSQRQBAL-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.14
Rot. Bonds7

About N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide

N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide (PubChem CID 42758769) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
PubChem CID42758769
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC NameN-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3cccn3C)cc2C(=O)N(CCC#N)Cc2cccnc2)cc1
InChIInChI=1S/C25H24N6O/c1-19-8-10-21(11-9-19)31-24(16-22(28-31)23-7-4-14-29(23)2)25(32)30(15-5-12-26)18-20-6-3-13-27-17-20/h3-4,6-11,13-14,16-17H,5,15,18H2,1-2H3
InChIKeyRKAIGVSSQRQBAL-UHFFFAOYSA-N
XLogP4.14
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-1-(4-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3663326
N-(2-cyanoethyl)-1-(2,4-dimethylphenyl)-3-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 5239441
N-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3339948
N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42755412
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
1-(3-chlorophenyl)-N-(2-cyanoethyl)-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3327558
1-(2-chlorophenyl)-N-(2-cyanoethyl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3275127
N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 78821809
N-(2-cyanoethyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43582269
2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877443
N-(2-cyanoethyl)-5-(2-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46170549
1-(4-methoxyphenyl)-3-(1-methylpyrrol-2-yl)-N,N-dipropylpyrazole-5-carboxamide
CID 4255211

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide (CID 42758769) is N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide is Cc1ccc(-n2nc(-c3cccn3C)cc2C(=O)N(CCC#N)Cc2cccnc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is RKAIGVSSQRQBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-19-8-10-21(11-9-19)31-24(16-22(28-31)23-7-4-14-29(23)2)25(32)30(15-5-12-26)18-20-6-3-13-27-17-20/h3-4,6-11,13-14,16-17H,5,15,18H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide?
N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42758769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).