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

C21H25F3N4O — CID 40777669

IUPAC1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NC(C)C)C1
InChIInChI=1S/C21H25F3N4O/c1-12(2)25-20(29)26-17-8-5-15(11-17)19-13(3)27-28(14(19)4)18-9-6-16(7-10-18)21(22,23)24/h5-10,12,15,17H,11H2,1-4H3,(H2,25,26,29)/t15-,17-/m1/s1
InChIKeyHJBNFDZDXDFEMG-NVXWUHKLSA-N
MW406.45 g/mol
LogP4.63
Rot. Bonds4

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

1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea (PubChem CID 40777669) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 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-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea
PubChem CID40777669
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NC(C)C)C1
InChIInChI=1S/C21H25F3N4O/c1-12(2)25-20(29)26-17-8-5-15(11-17)19-13(3)27-28(14(19)4)18-9-6-16(7-10-18)21(22,23)24/h5-10,12,15,17H,11H2,1-4H3,(H2,25,26,29)/t15-,17-/m1/s1
InChIKeyHJBNFDZDXDFEMG-NVXWUHKLSA-N
XLogP4.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.63
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-propan-2-ylurea?
The IUPAC name of 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea (CID 40777669) is 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea.
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-propan-2-ylurea?
The canonical SMILES for 1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NC(C)C)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-propan-2-ylurea?
The InChIKey is HJBNFDZDXDFEMG-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-12(2)25-20(29)26-17-8-5-15(11-17)19-13(3)27-28(14(19)4)18-9-6-16(7-10-18)21(22,23)24/h5-10,12,15,17H,11H2,1-4H3,(H2,25,26,29)/t15-,17-/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-propan-2-ylurea?
1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea has a molecular weight of 406.45 g/mol, XLogP of 4.63, 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-propan-2-ylurea is sourced from PubChem (CID 40777669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).