3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

C12H13ClN4O — CID 114158286

IUPAC3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(N)c1Cl)c1cn[nH]c1
InChIInChI=1S/C12H13ClN4O/c1-7(8-5-15-16-6-8)17-12(18)9-3-2-4-10(14)11(9)13/h2-7H,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyGOUVSWJOZHIVSE-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.14
Rot. Bonds3

About 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 114158286) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID114158286
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(N)c1Cl)c1cn[nH]c1
InChIInChI=1S/C12H13ClN4O/c1-7(8-5-15-16-6-8)17-12(18)9-3-2-4-10(14)11(9)13/h2-7H,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyGOUVSWJOZHIVSE-UHFFFAOYSA-N
XLogP2.14
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103857029
2,3-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856738
2,6-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856631
5-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 114158282
3-amino-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 114159645
2-amino-5-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106208042
N-[1-(1H-pyrazol-4-yl)ethyl]-1H-indole-7-carboxamide
CID 103856743
3-amino-2-chloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 112575806
2-chloro-4-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103855757
3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856189
2-(propylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106215424
2-amino-N-[1-(1H-pyrazol-4-yl)ethyl]quinoline-4-carboxamide
CID 106218026

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 114158286) is 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1cccc(N)c1Cl)c1cn[nH]c1.
What is the InChIKey of 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is GOUVSWJOZHIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-7(8-5-15-16-6-8)17-12(18)9-3-2-4-10(14)11(9)13/h2-7H,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 264.72 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 114158286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).