3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea

C22H19ClN6O2 — CID 90326734

IUPAC3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea
SMILESCCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3)c2)c(-c2ccncn2)n1
InChIInChI=1S/C22H19ClN6O2/c1-2-28-13-19(21(27-28)20-10-11-24-14-25-20)15-4-3-5-18(12-15)29(31)22(30)26-17-8-6-16(23)7-9-17/h3-14,31H,2H2,1H3,(H,26,30)
InChIKeyCRPHGZUWLYJJGB-UHFFFAOYSA-N
MW434.89 g/mol
LogP5.11
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea

3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea (PubChem CID 90326734) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea
PubChem CID90326734
Molecular FormulaC22H19ClN6O2
Molecular Weight434.89 g/mol
Exact Mass434.13
IUPAC Name3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea
SMILESCCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3)c2)c(-c2ccncn2)n1
InChIInChI=1S/C22H19ClN6O2/c1-2-28-13-19(21(27-28)20-10-11-24-14-25-20)15-4-3-5-18(12-15)29(31)22(30)26-17-8-6-16(23)7-9-17/h3-14,31H,2H2,1H3,(H,26,30)
InChIKeyCRPHGZUWLYJJGB-UHFFFAOYSA-N
XLogP5.11
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxy-3-(4-methoxyphenyl)urea
CID 88948710
1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chlorophenyl)-1-hydroxyurea
CID 90326728
1-[3-[2-(ethylamino)-4-pyrimidin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxy-3-(4-iodophenyl)urea
CID 88948723
1-[3-(2-tert-butyl-4-pyrimidin-4-yl-1,3-thiazol-5-yl)phenyl]-1-hydroxy-3-(4-methylphenyl)urea
CID 123591239
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
CID 66547839
4-[3-(3-chlorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]pyrimidine
CID 67106419
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(3-methylphenyl)urea;sulfur dioxide
CID 161462862
N-[3-[ethyl(methyl)amino]phenyl]pyrimidine-4-carboxamide
CID 140508292
1-[4-[1-ethyl-4-(1H-pyrrol-3-yl)pyrazol-3-yl]phenyl]-3-phenylurea
CID 141182269
1-(4-chlorophenyl)-3-[3-[2-(diethylamino)-4-pyridinyl]phenyl]urea
CID 144796939
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 17180082
1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea
CID 58980040

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea (CID 90326734) is 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea is CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3)c2)c(-c2ccncn2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea?
The InChIKey is CRPHGZUWLYJJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c1-2-28-13-19(21(27-28)20-10-11-24-14-25-20)15-4-3-5-18(12-15)29(31)22(30)26-17-8-6-16(23)7-9-17/h3-14,31H,2H2,1H3,(H,26,30).
What are the key properties of 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea?
3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea has a molecular weight of 434.89 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea is sourced from PubChem (CID 90326734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).