1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea

C19H23FN4O — CID 22434470

IUPAC1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2c(C3=CCCCC3)c(C)nn2C)cc1F
InChIInChI=1S/C19H23FN4O/c1-12-9-10-15(11-16(12)20)21-19(25)22-18-17(13(2)23-24(18)3)14-7-5-4-6-8-14/h7,9-11H,4-6,8H2,1-3H3,(H2,21,22,25)
InChIKeyFCMLYKYROMLVTJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.78
Rot. Bonds3

About 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea

1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 22434470) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID22434470
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2c(C3=CCCCC3)c(C)nn2C)cc1F
InChIInChI=1S/C19H23FN4O/c1-12-9-10-15(11-16(12)20)21-19(25)22-18-17(13(2)23-24(18)3)14-7-5-4-6-8-14/h7,9-11H,4-6,8H2,1-3H3,(H2,21,22,25)
InChIKeyFCMLYKYROMLVTJ-UHFFFAOYSA-N
XLogP4.78
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea (CID 22434470) is 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2c(C3=CCCCC3)c(C)nn2C)cc1F.
What is the InChIKey of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is FCMLYKYROMLVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-12-9-10-15(11-16(12)20)21-19(25)22-18-17(13(2)23-24(18)3)14-7-5-4-6-8-14/h7,9-11H,4-6,8H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea?
1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 342.42 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexen-1-yl)-1,3-dimethylpyrazol-5-yl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 22434470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).