N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C25H25ClN6O2 — CID 156779431

IUPACN-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C25H25ClN6O2/c1-15-23(16(2)31-30-15)17-8-10-19(11-9-17)28-24(33)21(14-18-6-4-5-7-20(18)26)29-25(34)22-12-13-27-32(22)3/h4-13,21H,14H2,1-3H3,(H,28,33)(H,29,34)(H,30,31)/t21-/m0/s1
InChIKeyGVMAWPNEAPFRGQ-NRFANRHFSA-N
MW476.97 g/mol
LogP4.06
Rot. Bonds7

About N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779431) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID156779431
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC NameN-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C25H25ClN6O2/c1-15-23(16(2)31-30-15)17-8-10-19(11-9-17)28-24(33)21(14-18-6-4-5-7-20(18)26)29-25(34)22-12-13-27-32(22)3/h4-13,21H,14H2,1-3H3,(H,28,33)(H,29,34)(H,30,31)/t21-/m0/s1
InChIKeyGVMAWPNEAPFRGQ-NRFANRHFSA-N
XLogP4.06
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135449325
IL-17 modulator 4
CID 153616520
(S)-5-acetyl-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-3-carboxamide
CID 52919826
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135453331
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-ethyl-N-methyl-1H-pyrrole-2-carboxamide
CID 135523935
N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-methyl-1H-pyrrole-2-carboxamide
CID 135523938
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-(2-(pyridin-3-yl)-ethyl)-1H-pyrrole-2-carboxamide
CID 135523940
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((R)-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 135523941
N-((S)-Carbamoyl(phenyl)methyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135523947
4-(3-chlorophenyl)-3-[5-(pyrrolidin-1-ylcarbonyl)-1H-pyrrol-3-yl]-1H-pyrazole
CID 135523954
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 135523957
2-({4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrol-2-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline
CID 135523958

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 156779431) is N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2ccnn2C)cc1.
What is the InChIKey of N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is GVMAWPNEAPFRGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-15-23(16(2)31-30-15)17-8-10-19(11-9-17)28-24(33)21(14-18-6-4-5-7-20(18)26)29-25(34)22-12-13-27-32(22)3/h4-13,21H,14H2,1-3H3,(H,28,33)(H,29,34)(H,30,31)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).