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

C20H18F4N4O2 — CID 58349748

IUPAC1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea
SMILESCOc1ccc(-c2c(C(C)(F)F)nn(C)c2NC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C20H18F4N4O2/c1-20(23,24)17-16(11-4-7-13(30-3)8-5-11)18(28(2)27-17)26-19(29)25-15-9-6-12(21)10-14(15)22/h4-10H,1-3H3,(H2,25,26,29)
InChIKeyXABJFDSKGTWFRD-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.13
Rot. Bonds5

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

1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 58349748) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea
PubChem CID58349748
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea
SMILESCOc1ccc(-c2c(C(C)(F)F)nn(C)c2NC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C20H18F4N4O2/c1-20(23,24)17-16(11-4-7-13(30-3)8-5-11)18(28(2)27-17)26-19(29)25-15-9-6-12(21)10-14(15)22/h4-10H,1-3H3,(H2,25,26,29)
InChIKeyXABJFDSKGTWFRD-UHFFFAOYSA-N
XLogP5.13
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea (CID 58349748) is 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea is COc1ccc(-c2c(C(C)(F)F)nn(C)c2NC(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XABJFDSKGTWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-20(23,24)17-16(11-4-7-13(30-3)8-5-11)18(28(2)27-17)26-19(29)25-15-9-6-12(21)10-14(15)22/h4-10H,1-3H3,(H2,25,26,29).
What are the key properties of 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea?
1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 422.38 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)-4-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 58349748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).