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

C18H17ClN6O — CID 67172274

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]1
InChIInChI=1S/C18H17ClN6O/c1-11(22-18(26)17-9-21-12(2)23-17)10-25-6-5-16(24-25)13-3-4-14(8-20)15(19)7-13/h3-7,9,11H,10H2,1-2H3,(H,21,23)(H,22,26)/t11-/m0/s1
InChIKeyPEKHYHALXBZXQD-NSHDSACASA-N
MW368.83 g/mol
LogP2.93
Rot. Bonds5

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

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide (PubChem CID 67172274) has the molecular formula C18H17ClN6O and a molecular weight of 368.83 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
PubChem CID67172274
Molecular FormulaC18H17ClN6O
Molecular Weight368.83 g/mol
Exact Mass368.12
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]1
InChIInChI=1S/C18H17ClN6O/c1-11(22-18(26)17-9-21-12(2)23-17)10-25-6-5-16(24-25)13-3-4-14(8-20)15(19)7-13/h3-7,9,11H,10H2,1-2H3,(H,21,23)(H,22,26)/t11-/m0/s1
InChIKeyPEKHYHALXBZXQD-NSHDSACASA-N
XLogP2.93
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 52.93
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]-2-methyl-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide (CID 67172274) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide is Cc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The InChIKey is PEKHYHALXBZXQD-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN6O/c1-11(22-18(26)17-9-21-12(2)23-17)10-25-6-5-16(24-25)13-3-4-14(8-20)15(19)7-13/h3-7,9,11H,10H2,1-2H3,(H,21,23)(H,22,26)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide has a molecular weight of 368.83 g/mol, XLogP of 2.93, 5 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]-2-methyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 67172274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).