N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

C24H21ClN6O — CID 162691732

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)Cn3ccc(-c4ccc(C#N)c(Cl)c4)n3)[nH]n2)cc1
InChIInChI=1S/C24H21ClN6O/c1-15-3-5-17(6-4-15)22-12-23(29-28-22)24(32)27-16(2)14-31-10-9-21(30-31)18-7-8-19(13-26)20(25)11-18/h3-12,16H,14H2,1-2H3,(H,27,32)(H,28,29)/t16-/m0/s1
InChIKeyLWNSYQLYKDXJHP-INIZCTEOSA-N
MW444.93 g/mol
LogP4.59
Rot. Bonds6

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 162691732) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID162691732
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)Cn3ccc(-c4ccc(C#N)c(Cl)c4)n3)[nH]n2)cc1
InChIInChI=1S/C24H21ClN6O/c1-15-3-5-17(6-4-15)22-12-23(29-28-22)24(32)27-16(2)14-31-10-9-21(30-31)18-7-8-19(13-26)20(25)11-18/h3-12,16H,14H2,1-2H3,(H,27,32)(H,28,29)/t16-/m0/s1
InChIKeyLWNSYQLYKDXJHP-INIZCTEOSA-N
XLogP4.59
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide (CID 162691732) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N[C@@H](C)Cn3ccc(-c4ccc(C#N)c(Cl)c4)n3)[nH]n2)cc1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is LWNSYQLYKDXJHP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21ClN6O/c1-15-3-5-17(6-4-15)22-12-23(29-28-22)24(32)27-16(2)14-31-10-9-21(30-31)18-7-8-19(13-26)20(25)11-18/h3-12,16H,14H2,1-2H3,(H,27,32)(H,28,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 444.93 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 162691732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).