1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea

C18H16ClFN4O2 — CID 511442

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea
SMILESCC1(C)C(=O)NN=C1c1cccc(NC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C18H16ClFN4O2/c1-18(2)15(23-24-16(18)25)10-4-3-5-11(8-10)21-17(26)22-12-6-7-14(20)13(19)9-12/h3-9H,1-2H3,(H,24,25)(H2,21,22,26)
InChIKeyOHZDSTAZDAQKTA-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.98
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea (PubChem CID 511442) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea
PubChem CID511442
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea
SMILESCC1(C)C(=O)NN=C1c1cccc(NC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C18H16ClFN4O2/c1-18(2)15(23-24-16(18)25)10-4-3-5-11(8-10)21-17(26)22-12-6-7-14(20)13(19)9-12/h3-9H,1-2H3,(H,24,25)(H2,21,22,26)
InChIKeyOHZDSTAZDAQKTA-UHFFFAOYSA-N
XLogP3.98
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea with MolForge

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
1-(2,6-dichlorophenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
CID 59993014
1-(3,5-difluorophenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
CID 59993013
1-[3-(1-aminoethyl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 61340020
1-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]-3-(3-methylphenyl)urea
CID 59993026
1-(3,4-dihydroxyphenyl)-3-[3-(4,4-dimethyl-6-oxo-1,5-dihydropyridazin-3-yl)phenyl]urea
CID 142201001
1-(4-chlorophenyl)-3-[3-(2,6-dichlorophenyl)phenyl]urea
CID 135376465
1-(3-chloro-4-fluorophenyl)-3-(furan-2-yl)urea
CID 108868551
1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
CID 108885972
1-(3-chloro-4-fluorophenyl)-3-(4-methyl-2-pyridinyl)urea
CID 970486
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyphenyl)urea
CID 108871538

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea (CID 511442) is 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea is CC1(C)C(=O)NN=C1c1cccc(NC(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea?
The InChIKey is OHZDSTAZDAQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-18(2)15(23-24-16(18)25)10-4-3-5-11(8-10)21-17(26)22-12-6-7-14(20)13(19)9-12/h3-9H,1-2H3,(H,24,25)(H2,21,22,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea has a molecular weight of 374.80 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 511442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).