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

C17H23FN4O — CID 36961413

IUPAC1-butyl-3-[(1S)-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-/m0/s1
InChIKeyKAWVUSCHKBTSJW-LBPRGKRZSA-N
MW318.40 g/mol
LogP3.48
Rot. Bonds6

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

1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea (PubChem CID 36961413) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
PubChem CID36961413
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name1-butyl-3-[(1S)-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-/m0/s1
InChIKeyKAWVUSCHKBTSJW-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The IUPAC name of 1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea (CID 36961413) is 1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The canonical SMILES for 1-butyl-3-[(1S)-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-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
The InChIKey is KAWVUSCHKBTSJW-LBPRGKRZSA-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-/m0/s1.
What are the key properties of 1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea?
1-butyl-3-[(1S)-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-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea is sourced from PubChem (CID 36961413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).