N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide

C21H23ClN6O2 — CID 66576924

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(C)c(C(C)(C)O)n1
InChIInChI=1S/C21H23ClN6O2/c1-13(24-19(29)18-12-27(4)20(25-18)21(2,3)30)11-28-8-7-17(26-28)14-5-6-15(10-23)16(22)9-14/h5-9,12-13,30H,11H2,1-4H3,(H,24,29)/t13-/m0/s1
InChIKeyMHLBKFUHZOLFTA-ZDUSSCGKSA-N
MW426.91 g/mol
LogP2.85
Rot. Bonds6

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide (PubChem CID 66576924) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide
PubChem CID66576924
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(C)c(C(C)(C)O)n1
InChIInChI=1S/C21H23ClN6O2/c1-13(24-19(29)18-12-27(4)20(25-18)21(2,3)30)11-28-8-7-17(26-28)14-5-6-15(10-23)16(22)9-14/h5-9,12-13,30H,11H2,1-4H3,(H,24,29)/t13-/m0/s1
InChIKeyMHLBKFUHZOLFTA-ZDUSSCGKSA-N
XLogP2.85
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide (CID 66576924) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(C)c(C(C)(C)O)n1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide?
The InChIKey is MHLBKFUHZOLFTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-13(24-19(29)18-12-27(4)20(25-18)21(2,3)30)11-28-8-7-17(26-28)14-5-6-15(10-23)16(22)9-14/h5-9,12-13,30H,11H2,1-4H3,(H,24,29)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide has a molecular weight of 426.91 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-hydroxypropan-2-yl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 66576924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).