1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea

C20H23F3N4O — CID 40781482

IUPAC1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(F)(F)F)cc3)c2C)C1
InChIInChI=1S/C20H23F3N4O/c1-4-24-19(28)25-16-8-5-14(11-16)18-12(2)26-27(13(18)3)17-9-6-15(7-10-17)20(21,22)23/h5-10,14,16H,4,11H2,1-3H3,(H2,24,25,28)/t14-,16-/m1/s1
InChIKeyKROVTQCCNQAEFB-GDBMZVCRSA-N
MW392.43 g/mol
LogP4.24
Rot. Bonds4

About 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea

1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea (PubChem CID 40781482) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
PubChem CID40781482
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(F)(F)F)cc3)c2C)C1
InChIInChI=1S/C20H23F3N4O/c1-4-24-19(28)25-16-8-5-14(11-16)18-12(2)26-27(13(18)3)17-9-6-15(7-10-17)20(21,22)23/h5-10,14,16H,4,11H2,1-3H3,(H2,24,25,28)/t14-,16-/m1/s1
InChIKeyKROVTQCCNQAEFB-GDBMZVCRSA-N
XLogP4.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.24
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-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea?
The IUPAC name of 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea (CID 40781482) is 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea.
What is the SMILES notation for 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea?
The canonical SMILES for 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea is CCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(F)(F)F)cc3)c2C)C1.
What is the InChIKey of 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea?
The InChIKey is KROVTQCCNQAEFB-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-4-24-19(28)25-16-8-5-14(11-16)18-12(2)26-27(13(18)3)17-9-6-15(7-10-17)20(21,22)23/h5-10,14,16H,4,11H2,1-3H3,(H2,24,25,28)/t14-,16-/m1/s1.
What are the key properties of 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea?
1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea has a molecular weight of 392.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea is sourced from PubChem (CID 40781482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).