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

C15H17ClN4O3 — CID 19528429

IUPACN-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2cccc(Cl)c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN4O3/c1-8-12(16)6-5-7-13(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)
InChIKeyFFXITPJSODBCBX-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.57
Rot. Bonds4

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

N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528429) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19528429
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2cccc(Cl)c2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN4O3/c1-8-12(16)6-5-7-13(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)
InChIKeyFFXITPJSODBCBX-UHFFFAOYSA-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

N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
(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-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480608
N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19533587
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19528536
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528433

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19528429) is N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(=O)Nc2cccc(Cl)c2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is FFXITPJSODBCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-8-12(16)6-5-7-13(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).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-(3-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 N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).