1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea

C20H17F3N4O — CID 118715813

IUPAC1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cc(C3CC3(F)F)nn2-c2ccccc2)ccc1F
InChIInChI=1S/C20H17F3N4O/c1-12-9-13(7-8-16(12)21)24-19(28)25-18-10-17(15-11-20(15,22)23)26-27(18)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3,(H2,24,25,28)
InChIKeyOPFUTVRZTCWTRC-UHFFFAOYSA-N
MW386.38 g/mol
LogP5.09
Rot. Bonds4

About 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea

1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea (PubChem CID 118715813) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea
PubChem CID118715813
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cc(C3CC3(F)F)nn2-c2ccccc2)ccc1F
InChIInChI=1S/C20H17F3N4O/c1-12-9-13(7-8-16(12)21)24-19(28)25-18-10-17(15-11-20(15,22)23)26-27(18)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3,(H2,24,25,28)
InChIKeyOPFUTVRZTCWTRC-UHFFFAOYSA-N
XLogP5.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ML297
CID 56642816
6-methyl-2-(3-methyl-5-((4-methylphenyl)amino)-1H-pyrazol-1-yl)-1,4-dihydropyrimidin-4-one
CID 135415440
3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 736191
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-naphthalen-1-ylurea
CID 23646852
1-(1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
CID 10915062
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 25174101
1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 1478026
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
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea?
The IUPAC name of 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea (CID 118715813) is 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea.
What is the SMILES notation for 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea?
The canonical SMILES for 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea is Cc1cc(NC(=O)Nc2cc(C3CC3(F)F)nn2-c2ccccc2)ccc1F.
What is the InChIKey of 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea?
The InChIKey is OPFUTVRZTCWTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-12-9-13(7-8-16(12)21)24-19(28)25-18-10-17(15-11-20(15,22)23)26-27(18)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea?
1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea has a molecular weight of 386.38 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-fluoro-3-methylphenyl)urea is sourced from PubChem (CID 118715813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).