1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea

C17H23FN4O — CID 36961415

IUPAC1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
SMILESCCCCNC(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C17H23FN4O/c1-4-5-10-19-17(23)21-12(2)16-11-20-22(13(16)3)15-8-6-14(18)7-9-15/h6-9,11-12H,4-5,10H2,1-3H3,(H2,19,21,23)/t12-/m1/s1
InChIKeyKAWVUSCHKBTSJW-GFCCVEGCSA-N
MW318.40 g/mol
LogP3.48
Rot. Bonds6

About 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea

1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea (PubChem CID 36961415) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
PubChem CID36961415
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
SMILESCCCCNC(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C17H23FN4O/c1-4-5-10-19-17(23)21-12(2)16-11-20-22(13(16)3)15-8-6-14(18)7-9-15/h6-9,11-12H,4-5,10H2,1-3H3,(H2,19,21,23)/t12-/m1/s1
InChIKeyKAWVUSCHKBTSJW-GFCCVEGCSA-N
XLogP3.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812808
1-(4-Fluorophenyl)-3-(1-phenyl-5-propylpyrazol-4-yl)urea
CID 2807997
1-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 22337693
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]urea
CID 44455846
N-(3,5-dimethylphenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812810
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide
CID 23723494
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 9862544
N-(tert-Butyl)-4-[1-(2-fluorophenyl)-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxamide
CID 44588428
1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
CID 44589665
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528
N-[2-(3-phenylpyrazol-1-yl)ethyl]piperidine-1-carboxamide
CID 118524339

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The IUPAC name of 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea (CID 36961415) is 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The canonical SMILES for 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea is CCCCNC(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The InChIKey is KAWVUSCHKBTSJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-4-5-10-19-17(23)21-12(2)16-11-20-22(13(16)3)15-8-6-14(18)7-9-15/h6-9,11-12H,4-5,10H2,1-3H3,(H2,19,21,23)/t12-/m1/s1.
What are the key properties of 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea has a molecular weight of 318.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea is sourced from PubChem (CID 36961415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).