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

C15H17ClN4O3 — CID 1257265

IUPAC(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)n1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C15H17ClN4O3/c1-8-5-6-12(16)7-13(8)17-15(21)11(4)19-10(3)14(20(22)23)9(2)18-19/h5-7,11H,1-4H3,(H,17,21)/t11-/m0/s1
InChIKeyCVSWNQMDVISKQE-NSHDSACASA-N
MW336.78 g/mol
LogP3.57
Rot. Bonds4

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

(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 1257265) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID1257265
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)n1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C15H17ClN4O3/c1-8-5-6-12(16)7-13(8)17-15(21)11(4)19-10(3)14(20(22)23)9(2)18-19/h5-7,11H,1-4H3,(H,17,21)/t11-/m0/s1
InChIKeyCVSWNQMDVISKQE-NSHDSACASA-N
XLogP3.57
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.57
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)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528582
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528433
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 1257265) is (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1ccc(Cl)cc1NC(=O)[C@H](C)n1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is CVSWNQMDVISKQE-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-8-5-6-12(16)7-13(8)17-15(21)11(4)19-10(3)14(20(22)23)9(2)18-19/h5-7,11H,1-4H3,(H,17,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 336.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 1257265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).