4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide

C13H13ClN4O3 — CID 61041075

IUPAC4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
SMILESCC(Cn1cccn1)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN4O3/c1-9(8-17-6-2-5-15-17)16-13(19)10-3-4-11(14)12(7-10)18(20)21/h2-7,9H,8H2,1H3,(H,16,19)
InChIKeyADGSILOTPHCFLQ-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.26
Rot. Bonds5

About 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide

4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide (PubChem CID 61041075) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
PubChem CID61041075
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
SMILESCC(Cn1cccn1)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN4O3/c1-9(8-17-6-2-5-15-17)16-13(19)10-3-4-11(14)12(7-10)18(20)21/h2-7,9H,8H2,1H3,(H,16,19)
InChIKeyADGSILOTPHCFLQ-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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

3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 62680932
4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61462881
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
3,5-dihydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103891981
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
3-ethoxy-4-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38607050
3-amino-4-(dimethylamino)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61459817
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
2-(aminomethyl)-N-(1-pyrazol-1-ylpropan-2-yl)pyridine-4-carboxamide
CID 114325720

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide (CID 61041075) is 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide is CC(Cn1cccn1)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The InChIKey is ADGSILOTPHCFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-9(8-17-6-2-5-15-17)16-13(19)10-3-4-11(14)12(7-10)18(20)21/h2-7,9H,8H2,1H3,(H,16,19).
What are the key properties of 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide has a molecular weight of 308.73 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide is sourced from PubChem (CID 61041075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).