1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea

C19H15F5N4O — CID 58349755

IUPAC1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea
SMILESCn1nc(C(C)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H15F5N4O/c1-19(23,24)16-15(10-3-5-11(20)6-4-10)17(28(2)27-16)26-18(29)25-14-8-7-12(21)9-13(14)22/h3-9H,1-2H3,(H2,25,26,29)
InChIKeyHZGVERYOJMABAO-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.26
Rot. Bonds4

About 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea

1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 58349755) has the molecular formula C19H15F5N4O and a molecular weight of 410.35 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea
PubChem CID58349755
Molecular FormulaC19H15F5N4O
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea
SMILESCn1nc(C(C)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H15F5N4O/c1-19(23,24)16-15(10-3-5-11(20)6-4-10)17(28(2)27-16)26-18(29)25-14-8-7-12(21)9-13(14)22/h3-9H,1-2H3,(H2,25,26,29)
InChIKeyHZGVERYOJMABAO-UHFFFAOYSA-N
XLogP5.26
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea (CID 58349755) is 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea is Cn1nc(C(C)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is HZGVERYOJMABAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4O/c1-19(23,24)16-15(10-3-5-11(20)6-4-10)17(28(2)27-16)26-18(29)25-14-8-7-12(21)9-13(14)22/h3-9H,1-2H3,(H2,25,26,29).
What are the key properties of 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 410.35 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 58349755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).