1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea

C14H10ClFN6O — CID 71789841

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea
SMILESO=C(Nc1cnc(-n2cccn2)nc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN6O/c15-11-6-9(2-3-12(11)16)20-14(23)21-10-7-17-13(18-8-10)22-5-1-4-19-22/h1-8H,(H2,20,21,23)
InChIKeyKGVQUBXBVAESDW-UHFFFAOYSA-N
MW332.73 g/mol
LogP3.10
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea (PubChem CID 71789841) has the molecular formula C14H10ClFN6O and a molecular weight of 332.73 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea
PubChem CID71789841
Molecular FormulaC14H10ClFN6O
Molecular Weight332.73 g/mol
Exact Mass332.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea
SMILESO=C(Nc1cnc(-n2cccn2)nc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN6O/c15-11-6-9(2-3-12(11)16)20-14(23)21-10-7-17-13(18-8-10)22-5-1-4-19-22/h1-8H,(H2,20,21,23)
InChIKeyKGVQUBXBVAESDW-UHFFFAOYSA-N
XLogP3.10
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.73
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea (CID 71789841) is 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea is O=C(Nc1cnc(-n2cccn2)nc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea?
The InChIKey is KGVQUBXBVAESDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN6O/c15-11-6-9(2-3-12(11)16)20-14(23)21-10-7-17-13(18-8-10)22-5-1-4-19-22/h1-8H,(H2,20,21,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea has a molecular weight of 332.73 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2-pyrazol-1-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 71789841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).