4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide

C21H20ClFN4O2 — CID 112805744

IUPAC4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide
SMILESCc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20ClFN4O2/c1-14-13-19(27(26-14)18-10-8-17(23)9-11-18)25-20(28)3-2-12-24-21(29)15-4-6-16(22)7-5-15/h4-11,13H,2-3,12H2,1H3,(H,24,29)(H,25,28)
InChIKeyDZPFHEVTDBGMJY-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.12
Rot. Bonds7

About 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide (PubChem CID 112805744) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide
PubChem CID112805744
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide
SMILESCc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20ClFN4O2/c1-14-13-19(27(26-14)18-10-8-17(23)9-11-18)25-20(28)3-2-12-24-21(29)15-4-6-16(22)7-5-15/h4-11,13H,2-3,12H2,1H3,(H,24,29)(H,25,28)
InChIKeyDZPFHEVTDBGMJY-UHFFFAOYSA-N
XLogP4.12
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.12
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

7-amino-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]heptanamide;hydrochloride
CID 119680110
2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
CID 78835917
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 112807675
N-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-4-oxobutyl]furan-2-carboxamide
CID 43036802
4-chloro-N-[4-(2-chloro-4-fluoroanilino)-4-oxobutyl]benzamide
CID 26364301
4-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-oxobutanamide
CID 112805758
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
N-(3-aminopropyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119408817
N-[6-[[2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazol-3-yl]amino]-6-oxohexyl]benzamide
CID 108732627
4-[3-methyl-5-(propanoylamino)pyrazol-1-yl]-N-(2-phenylethyl)benzamide
CID 3549252
4-(5-acetamido-3-methylpyrazol-1-yl)-N-(2-methoxyethyl)benzamide
CID 4309811
5-chloro-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-iodobenzamide
CID 112823648

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide (CID 112805744) is 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide is Cc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide?
The InChIKey is DZPFHEVTDBGMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-14-13-19(27(26-14)18-10-8-17(23)9-11-18)25-20(28)3-2-12-24-21(29)15-4-6-16(22)7-5-15/h4-11,13H,2-3,12H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide has a molecular weight of 414.87 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 112805744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).