N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide

C21H27FN4O2 — CID 56553027

IUPACN-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1)Nc1cc(CC2CCCCC2)[nH]n1
InChIInChI=1S/C21H27FN4O2/c22-17-10-8-16(9-11-17)21(28)23-12-4-7-20(27)24-19-14-18(25-26-19)13-15-5-2-1-3-6-15/h8-11,14-15H,1-7,12-13H2,(H,23,28)(H2,24,25,26,27)
InChIKeyPQPGNSFQFNJISC-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.82
Rot. Bonds8

About N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide

N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide (PubChem CID 56553027) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide
PubChem CID56553027
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1)Nc1cc(CC2CCCCC2)[nH]n1
InChIInChI=1S/C21H27FN4O2/c22-17-10-8-16(9-11-17)21(28)23-12-4-7-20(27)24-19-14-18(25-26-19)13-15-5-2-1-3-6-15/h8-11,14-15H,1-7,12-13H2,(H,23,28)(H2,24,25,26,27)
InChIKeyPQPGNSFQFNJISC-UHFFFAOYSA-N
XLogP3.82
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2,5-difluorobenzamide
CID 56552988
2-bromo-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-4-fluorobenzamide
CID 55863420
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-4-(methylsulfamoyl)benzamide
CID 47060223
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-(6-oxo-1H-pyridin-3-yl)propanamide
CID 122147713
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 55861896
4-fluoro-N-[4-oxo-4-(1,3-thiazol-2-ylamino)butyl]benzamide
CID 60573098
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 126770556
5-acetamido-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-methylbenzamide
CID 126779463
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 56553250
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-2-propylsulfanylacetamide
CID 56552898
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-6-fluoro-2,3-dimethoxybenzamide
CID 126792996
N-[4-[[2-(aminomethyl)cyclohexyl]amino]-4-oxobutyl]-4-fluorobenzamide
CID 119609996

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide (CID 56553027) is N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide is O=C(CCCNC(=O)c1ccc(F)cc1)Nc1cc(CC2CCCCC2)[nH]n1.
What is the InChIKey of N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide?
The InChIKey is PQPGNSFQFNJISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c22-17-10-8-16(9-11-17)21(28)23-12-4-7-20(27)24-19-14-18(25-26-19)13-15-5-2-1-3-6-15/h8-11,14-15H,1-7,12-13H2,(H,23,28)(H2,24,25,26,27).
What are the key properties of N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide?
N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide has a molecular weight of 386.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]amino]-4-oxobutyl]-4-fluorobenzamide is sourced from PubChem (CID 56553027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).