1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea

C20H17F3N4O — CID 118715840

IUPAC1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIInChI=1S/C20H17F3N4O/c21-14-7-4-8-15(9-14)24-19(28)25-18-10-17(16-11-20(16,22)23)26-27(18)12-13-5-2-1-3-6-13/h1-10,16H,11-12H2,(H2,24,25,28)
InChIKeyTUGCMTGUHLKFST-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.84
Rot. Bonds5

About 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea

1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea (PubChem CID 118715840) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea
PubChem CID118715840
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1
InChIInChI=1S/C20H17F3N4O/c21-14-7-4-8-15(9-14)24-19(28)25-18-10-17(16-11-20(16,22)23)26-27(18)12-13-5-2-1-3-6-13/h1-10,16H,11-12H2,(H2,24,25,28)
InChIKeyTUGCMTGUHLKFST-UHFFFAOYSA-N
XLogP4.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ML297
CID 56642816
1-[4-(4-Bromophenyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-(2,4-difluorophenyl)urea
CID 2810116
1-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea
CID 2810695
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
N-(3,5-dimethylphenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815275
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
US10323022, Example 194
CID 118128612
3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 770920
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-p-tolylurea
CID 1052080

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea (CID 118715840) is 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cc(C2CC2(F)F)nn1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea?
The InChIKey is TUGCMTGUHLKFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c21-14-7-4-8-15(9-14)24-19(28)25-18-10-17(16-11-20(16,22)23)26-27(18)12-13-5-2-1-3-6-13/h1-10,16H,11-12H2,(H2,24,25,28).
What are the key properties of 1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea?
1-[1-benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea has a molecular weight of 386.38 g/mol, XLogP of 4.84, 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-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 118715840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).