N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide

C22H25ClN6O2 — CID 70656053

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(CCC(C)(C)O)cn1
InChIInChI=1S/C22H25ClN6O2/c1-15(26-21(30)20-13-28(14-25-20)9-7-22(2,3)31)12-29-8-6-19(27-29)16-4-5-17(11-24)18(23)10-16/h4-6,8,10,13-15,31H,7,9,12H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKeyBIFHYINXTKWPSQ-HNNXBMFYSA-N
MW440.94 g/mol
LogP3.25
Rot. Bonds8

About N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide (PubChem CID 70656053) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide
PubChem CID70656053
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(CCC(C)(C)O)cn1
InChIInChI=1S/C22H25ClN6O2/c1-15(26-21(30)20-13-28(14-25-20)9-7-22(2,3)31)12-29-8-6-19(27-29)16-4-5-17(11-24)18(23)10-16/h4-6,8,10,13-15,31H,7,9,12H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKeyBIFHYINXTKWPSQ-HNNXBMFYSA-N
XLogP3.25
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide
CID 123657224
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
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyridine-2-carboxamide
CID 70656387
5-chloro-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]pyrazine-2-carboxamide
CID 77147129
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70656026
4-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]benzamide
CID 155550080
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 70656076
2-bromo-N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1,3-thiazole-4-carboxamide
CID 70656082
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 70656159
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide
CID 77147178
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 70657098
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
CID 67171867

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide (CID 70656053) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(CCC(C)(C)O)cn1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide?
The InChIKey is BIFHYINXTKWPSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-15(26-21(30)20-13-28(14-25-20)9-7-22(2,3)31)12-29-8-6-19(27-29)16-4-5-17(11-24)18(23)10-16/h4-6,8,10,13-15,31H,7,9,12H2,1-3H3,(H,26,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 3.25, 8 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]-1-(3-hydroxy-3-methylbutyl)imidazole-4-carboxamide is sourced from PubChem (CID 70656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).