1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea

C22H23FN4O — CID 118715835

IUPAC1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cc(C3CC3C)nn2Cc2ccccc2)ccc1F
InChIInChI=1S/C22H23FN4O/c1-14-11-18(14)20-12-21(27(26-20)13-16-6-4-3-5-7-16)25-22(28)24-17-8-9-19(23)15(2)10-17/h3-10,12,14,18H,11,13H2,1-2H3,(H2,24,25,28)
InChIKeyFNXACZRTLLGQFQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.15
Rot. Bonds5

About 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea

1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea (PubChem CID 118715835) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea
PubChem CID118715835
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cc(C3CC3C)nn2Cc2ccccc2)ccc1F
InChIInChI=1S/C22H23FN4O/c1-14-11-18(14)20-12-21(27(26-20)13-16-6-4-3-5-7-16)25-22(28)24-17-8-9-19(23)15(2)10-17/h3-10,12,14,18H,11,13H2,1-2H3,(H2,24,25,28)
InChIKeyFNXACZRTLLGQFQ-UHFFFAOYSA-N
XLogP5.15
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea?
The IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea (CID 118715835) is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea.
What is the SMILES notation for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea?
The canonical SMILES for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea is Cc1cc(NC(=O)Nc2cc(C3CC3C)nn2Cc2ccccc2)ccc1F.
What is the InChIKey of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea?
The InChIKey is FNXACZRTLLGQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14-11-18(14)20-12-21(27(26-20)13-16-6-4-3-5-7-16)25-22(28)24-17-8-9-19(23)15(2)10-17/h3-10,12,14,18H,11,13H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea?
1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea has a molecular weight of 378.45 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea is sourced from PubChem (CID 118715835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).