4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide

C13H13ClN4O3 — CID 80685172

IUPAC4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
SMILESCn1cc(CCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13ClN4O3/c1-17-8-9(7-16-17)4-5-15-13(19)10-2-3-11(14)12(6-10)18(20)21/h2-3,6-8H,4-5H2,1H3,(H,15,19)
InChIKeyKCYOVBGLDMZKRM-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.95
Rot. Bonds5

About 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide

4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide (PubChem CID 80685172) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
PubChem CID80685172
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
SMILESCn1cc(CCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13ClN4O3/c1-17-8-9(7-16-17)4-5-15-13(19)10-2-3-11(14)12(6-10)18(20)21/h2-3,6-8H,4-5H2,1H3,(H,15,19)
InChIKeyKCYOVBGLDMZKRM-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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-chloro-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 47291440
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
CID 16889287
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-hydroxy-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 103951812
5,6-dichloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 78968072
4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61462881
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
5-chloro-6-hydrazinyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 80686009
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-(ethylamino)-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 80690560

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide (CID 80685172) is 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide is Cn1cc(CCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide?
The InChIKey is KCYOVBGLDMZKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-17-8-9(7-16-17)4-5-15-13(19)10-2-3-11(14)12(6-10)18(20)21/h2-3,6-8H,4-5H2,1H3,(H,15,19).
What are the key properties of 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide?
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide has a molecular weight of 308.73 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 80685172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).