1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea

C20H19ClF2N4O2 — CID 11625940

IUPAC1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Cl)cnn1C(C)C
InChIInChI=1S/C20H19ClF2N4O2/c1-11(2)27-19(15(21)10-24-27)14-8-12(5-7-18(14)29-3)25-20(28)26-13-4-6-16(22)17(23)9-13/h4-11H,1-3H3,(H2,25,26,28)
InChIKeyNIFANLFQYSMZOG-UHFFFAOYSA-N
MW420.85 g/mol
LogP5.72
Rot. Bonds5

About 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea

1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea (PubChem CID 11625940) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea
PubChem CID11625940
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Cl)cnn1C(C)C
InChIInChI=1S/C20H19ClF2N4O2/c1-11(2)27-19(15(21)10-24-27)14-8-12(5-7-18(14)29-3)25-20(28)26-13-4-6-16(22)17(23)9-13/h4-11H,1-3H3,(H2,25,26,28)
InChIKeyNIFANLFQYSMZOG-UHFFFAOYSA-N
XLogP5.72
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea (CID 11625940) is 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea is COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Cl)cnn1C(C)C.
What is the InChIKey of 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is NIFANLFQYSMZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c1-11(2)27-19(15(21)10-24-27)14-8-12(5-7-18(14)29-3)25-20(28)26-13-4-6-16(22)17(23)9-13/h4-11H,1-3H3,(H2,25,26,28).
What are the key properties of 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea?
1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 420.85 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 11625940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).