(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C14H15ClN4O3 — CID 823261

IUPAC(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn([C@@H](C)C(=O)Nc2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O3/c1-8-13(19(21)22)9(2)18(17-8)10(3)14(20)16-12-6-4-5-11(15)7-12/h4-7,10H,1-3H3,(H,16,20)/t10-/m0/s1
InChIKeyOODFVHIHMVBGKN-JTQLQIEISA-N
MW322.75 g/mol
LogP3.26
Rot. Bonds4

About (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 823261) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID823261
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn([C@@H](C)C(=O)Nc2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O3/c1-8-13(19(21)22)9(2)18(17-8)10(3)14(20)16-12-6-4-5-11(15)7-12/h4-7,10H,1-3H3,(H,16,20)/t10-/m0/s1
InChIKeyOODFVHIHMVBGKN-JTQLQIEISA-N
XLogP3.26
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528547
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 4688782
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528647
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528582

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 823261) is (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn([C@@H](C)C(=O)Nc2cccc(Cl)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is OODFVHIHMVBGKN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-8-13(19(21)22)9(2)18(17-8)10(3)14(20)16-12-6-4-5-11(15)7-12/h4-7,10H,1-3H3,(H,16,20)/t10-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 322.75 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 823261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).