2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide

C19H21ClN4O2 — CID 71886224

IUPAC2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
SMILESO=C(Cn1cccn1)Nc1cccc(CNC(=O)C2=C(Cl)CCCC2)c1
InChIInChI=1S/C19H21ClN4O2/c20-17-8-2-1-7-16(17)19(26)21-12-14-5-3-6-15(11-14)23-18(25)13-24-10-4-9-22-24/h3-6,9-11H,1-2,7-8,12-13H2,(H,21,26)(H,23,25)
InChIKeyNEGLDKHOBXVGJQ-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.20
Rot. Bonds6

About 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide

2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide (PubChem CID 71886224) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
PubChem CID71886224
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide
SMILESO=C(Cn1cccn1)Nc1cccc(CNC(=O)C2=C(Cl)CCCC2)c1
InChIInChI=1S/C19H21ClN4O2/c20-17-8-2-1-7-16(17)19(26)21-12-14-5-3-6-15(11-14)23-18(25)13-24-10-4-9-22-24/h3-6,9-11H,1-2,7-8,12-13H2,(H,21,26)(H,23,25)
InChIKeyNEGLDKHOBXVGJQ-UHFFFAOYSA-N
XLogP3.20
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]azocane-1-carboxamide
CID 87037167
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CID 55954551
2-(4-piperidin-1-ylsulfonylphenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]acetamide
CID 55978727
4-chloro-3-methylsulfonyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55978865
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55954809
2-cyclopentylsulfanyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 55953413
N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzo[f]quinoline-5-carboxamide
CID 55953532
2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55953520
1-N-phenyl-4-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]piperidine-1,4-dicarboxamide
CID 55979110
3-(cyclopropylsulfamoyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55953779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide?
The IUPAC name of 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide (CID 71886224) is 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide?
The canonical SMILES for 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide is O=C(Cn1cccn1)Nc1cccc(CNC(=O)C2=C(Cl)CCCC2)c1.
What is the InChIKey of 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide?
The InChIKey is NEGLDKHOBXVGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c20-17-8-2-1-7-16(17)19(26)21-12-14-5-3-6-15(11-14)23-18(25)13-24-10-4-9-22-24/h3-6,9-11H,1-2,7-8,12-13H2,(H,21,26)(H,23,25).
What are the key properties of 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide?
2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide has a molecular weight of 372.86 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 71886224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).