(2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C17H19ClN4O — CID 95159028

IUPAC(2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)N[C@H](C#N)c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O/c1-10(16-11(2)21-22(4)12(16)3)17(23)20-15(9-19)13-6-5-7-14(18)8-13/h5-8,10,15H,1-4H3,(H,20,23)/t10-,15-/m1/s1
InChIKeyYBHHNWQAZMHQQW-MEBBXXQBSA-N
MW330.82 g/mol
LogP3.17
Rot. Bonds4

About (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 95159028) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID95159028
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name(2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)N[C@H](C#N)c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O/c1-10(16-11(2)21-22(4)12(16)3)17(23)20-15(9-19)13-6-5-7-14(18)8-13/h5-8,10,15H,1-4H3,(H,20,23)/t10-,15-/m1/s1
InChIKeyYBHHNWQAZMHQQW-MEBBXXQBSA-N
XLogP3.17
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(R)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95159026
(2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95272023
(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 97233551
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729
N-[cyano-[3-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyacetamide
CID 146086169
2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119223550
1-(1-phenylethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 60595650
(2S)-2-[2-(3-chlorophenyl)propanoylamino]propanoic acid
CID 119943058
N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71935380
(2R)-N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95348451
N-[(3-chlorophenyl)-cyanomethyl]-3-ethylpyridine-4-carboxamide
CID 75504607
N-[(R)-(3-chlorophenyl)-cyanomethyl]-2,3-dimethoxybenzamide
CID 96549369

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 95159028) is (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1[C@@H](C)C(=O)N[C@H](C#N)c1cccc(Cl)c1.
What is the InChIKey of (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is YBHHNWQAZMHQQW-MEBBXXQBSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-10(16-11(2)21-22(4)12(16)3)17(23)20-15(9-19)13-6-5-7-14(18)8-13/h5-8,10,15H,1-4H3,(H,20,23)/t10-,15-/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 330.82 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chlorophenyl)-cyanomethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 95159028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).