1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea

C19H23FN4O — CID 25390040

IUPAC1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(F)cc3)c2C)C1
InChIInChI=1S/C19H23FN4O/c1-4-21-19(25)22-16-8-5-14(11-16)18-12(2)23-24(13(18)3)17-9-6-15(20)7-10-17/h5-10,14,16H,4,11H2,1-3H3,(H2,21,22,25)/t14-,16-/m1/s1
InChIKeyZZNKUZGSMPPSAR-GDBMZVCRSA-N
MW342.42 g/mol
LogP3.36
Rot. Bonds4

About 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea

1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea (PubChem CID 25390040) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
PubChem CID25390040
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
SMILESCCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(F)cc3)c2C)C1
InChIInChI=1S/C19H23FN4O/c1-4-21-19(25)22-16-8-5-14(11-16)18-12(2)23-24(13(18)3)17-9-6-15(20)7-10-17/h5-10,14,16H,4,11H2,1-3H3,(H2,21,22,25)/t14-,16-/m1/s1
InChIKeyZZNKUZGSMPPSAR-GDBMZVCRSA-N
XLogP3.36
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea (CID 25390040) is 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea is CCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(F)cc3)c2C)C1.
What is the InChIKey of 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
The InChIKey is ZZNKUZGSMPPSAR-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-4-21-19(25)22-16-8-5-14(11-16)18-12(2)23-24(13(18)3)17-9-6-15(20)7-10-17/h5-10,14,16H,4,11H2,1-3H3,(H2,21,22,25)/t14-,16-/m1/s1.
What are the key properties of 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea?
1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea has a molecular weight of 342.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 25390040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).