N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide

C20H19ClN4O2 — CID 87007060

IUPACN-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C20H19ClN4O2/c21-16-9-4-10-17(19(16)25-14-6-13-23-25)24-18(26)11-5-12-22-20(27)15-7-2-1-3-8-15/h1-4,6-10,13-14H,5,11-12H2,(H,22,27)(H,24,26)
InChIKeyQRTONSJWXPHLQS-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.67
Rot. Bonds7

About N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide

N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide (PubChem CID 87007060) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide
PubChem CID87007060
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC NameN-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C20H19ClN4O2/c21-16-9-4-10-17(19(16)25-14-6-13-23-25)24-18(26)11-5-12-22-20(27)15-7-2-1-3-8-15/h1-4,6-10,13-14H,5,11-12H2,(H,22,27)(H,24,26)
InChIKeyQRTONSJWXPHLQS-UHFFFAOYSA-N
XLogP3.67
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(3-chloro-2-pyrazol-1-ylphenyl)pentanamide
CID 60933767
2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569144
N-[4-(2,5-dichloroanilino)-4-oxobutyl]benzamide
CID 46809375
3-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)butanamide
CID 54862473
N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide
CID 54867440
N-(2-aminoethyl)-2-(4-benzamidobutanoylamino)benzamide
CID 120604009
N-(3-chloro-2-pyrazol-1-ylphenyl)cyclopropanecarboxamide
CID 47251954
N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 78891540
5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
N-[4-(2-methoxyanilino)-4-oxobutyl]benzamide
CID 29371184
N-(3-chloro-2-pyrazol-1-ylphenyl)-6-methylpyridine-2-carboxamide
CID 87007071
N-[5-(2-aminoanilino)-5-oxopentyl]benzamide
CID 155547009

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide?
The IUPAC name of N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide (CID 87007060) is N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccccc1)Nc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide?
The InChIKey is QRTONSJWXPHLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-16-9-4-10-17(19(16)25-14-6-13-23-25)24-18(26)11-5-12-22-20(27)15-7-2-1-3-8-15/h1-4,6-10,13-14H,5,11-12H2,(H,22,27)(H,24,26).
What are the key properties of N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide?
N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide has a molecular weight of 382.85 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide is sourced from PubChem (CID 87007060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).