N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide

C13H13ClN4O3 — CID 19565797

IUPACN-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN4O3/c1-9-10(14)3-2-4-11(9)15-13(19)6-8-17-7-5-12(16-17)18(20)21/h2-5,7H,6,8H2,1H3,(H,15,19)
InChIKeyLRCRNAWRTZLTJL-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.78
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide

N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 19565797) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID19565797
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN4O3/c1-9-10(14)3-2-4-11(9)15-13(19)6-8-17-7-5-12(16-17)18(20)21/h2-5,7H,6,8H2,1H3,(H,15,19)
InChIKeyLRCRNAWRTZLTJL-UHFFFAOYSA-N
XLogP2.78
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.78
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)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820
N-(3-chloro-2-methylphenyl)-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539727
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-(5-methyl-2-pyridinyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 843438
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19566046
N-(2-chloro-5-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555815
N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565850
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565980
N-(3-chloro-2-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515897
1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19566036
N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480608

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide (CID 19565797) is N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide is Cc1c(Cl)cccc1NC(=O)CCn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is LRCRNAWRTZLTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-9-10(14)3-2-4-11(9)15-13(19)6-8-17-7-5-12(16-17)18(20)21/h2-5,7H,6,8H2,1H3,(H,15,19).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide?
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 308.73 g/mol, XLogP of 2.78, 5 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)-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19565797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).