N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide

C22H30ClN3O2 — CID 56676354

IUPACN-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide
SMILESCCCCCCCCCC(=O)CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C22H30ClN3O2/c1-3-4-5-6-7-8-9-10-19(27)15-22(28)24-21-16-20(25-26(21)2)17-11-13-18(23)14-12-17/h11-14,16H,3-10,15H2,1-2H3,(H,24,28)
InChIKeyVLWKSABCDXFRCV-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.78
Rot. Bonds12

About N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide

N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide (PubChem CID 56676354) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide
PubChem CID56676354
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC NameN-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide
SMILESCCCCCCCCCC(=O)CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C22H30ClN3O2/c1-3-4-5-6-7-8-9-10-19(27)15-22(28)24-21-16-20(25-26(21)2)17-11-13-18(23)14-12-17/h11-14,16H,3-10,15H2,1-2H3,(H,24,28)
InChIKeyVLWKSABCDXFRCV-UHFFFAOYSA-N
XLogP5.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenyl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide
CID 146014436
N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetamide
CID 794164
4-chloro-N-(4-chloro-1,3-dimethylpyrazol-5-yl)benzamide
CID 2818783
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-chlorophenyl)acetamide
CID 11046825
N-[5-(4-Chloro-phenyl)-2H-pyrazol-3-yl]-2-phenyl-acetamide
CID 11056043
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560401
3-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753078
4-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753079
4-Chloro-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide
CID 342596
(4-Chloro-phenyl)-(3-methyl-5-phenylamino-pyrazol-1-yl)-methanone
CID 811890
N-[5-(4-Chloro-phenyl)-2H-pyrazol-3-yl]-4-phenyl-butyramide
CID 11727519
N-{1-[1-(4-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24790157

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide (CID 56676354) is N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide is CCCCCCCCCC(=O)CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide?
The InChIKey is VLWKSABCDXFRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-3-4-5-6-7-8-9-10-19(27)15-22(28)24-21-16-20(25-26(21)2)17-11-13-18(23)14-12-17/h11-14,16H,3-10,15H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide?
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide has a molecular weight of 403.95 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-oxododecanamide is sourced from PubChem (CID 56676354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).