N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

C16H17ClN4O — CID 97219891

IUPACN-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)N[C@@H](C#N)c2ccccc2Cl)n(C)n1
InChIInChI=1S/C16H17ClN4O/c1-10(2)13-8-15(21(3)20-13)16(22)19-14(9-18)11-6-4-5-7-12(11)17/h4-8,10,14H,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyVEXMBIJMAPIARI-AWEZNQCLSA-N
MW316.79 g/mol
LogP3.19
Rot. Bonds4

About N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide

N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 97219891) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID97219891
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC NameN-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)N[C@@H](C#N)c2ccccc2Cl)n(C)n1
InChIInChI=1S/C16H17ClN4O/c1-10(2)13-8-15(21(3)20-13)16(22)19-14(9-18)11-6-4-5-7-12(11)17/h4-8,10,14H,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyVEXMBIJMAPIARI-AWEZNQCLSA-N
XLogP3.19
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide
CID 96568893
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide
CID 129433395
N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 97245984
4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
CID 70211689
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 111565456
2-(2-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetonitrile
CID 82019870
N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-(4-hydroxyphenyl)acetamide
CID 99818947
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethanone
CID 82376195
4-amino-N-[1-(2-chlorophenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 61117628
N-[1-[4-(hydroxycarbamoyl)phenyl]ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 58417388

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide (CID 97219891) is N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is CC(C)c1cc(C(=O)N[C@@H](C#N)c2ccccc2Cl)n(C)n1.
What is the InChIKey of N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is VEXMBIJMAPIARI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-10(2)13-8-15(21(3)20-13)16(22)19-14(9-18)11-6-4-5-7-12(11)17/h4-8,10,14H,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide?
N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 316.79 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 97219891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).