1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea

C20H20ClFN4O — CID 17378273

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C20H20ClFN4O/c1-12-6-4-5-7-15(12)11-26-14(3)19(13(2)25-26)24-20(27)23-16-8-9-18(22)17(21)10-16/h4-10H,11H2,1-3H3,(H2,23,24,27)
InChIKeyJCVSQORBTVDOPG-UHFFFAOYSA-N
MW386.86 g/mol
LogP5.29
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea

1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea (PubChem CID 17378273) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
PubChem CID17378273
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C20H20ClFN4O/c1-12-6-4-5-7-15(12)11-26-14(3)19(13(2)25-26)24-20(27)23-16-8-9-18(22)17(21)10-16/h4-10H,11H2,1-3H3,(H2,23,24,27)
InChIKeyJCVSQORBTVDOPG-UHFFFAOYSA-N
XLogP5.29
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17379527
1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961
1-(3-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381546
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea
CID 17183430
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19447801
N-(3-chloro-4-fluorophenyl)-2-[(2-methylphenyl)methylamino]acetamide
CID 108996573
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088754
1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374948

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea (CID 17378273) is 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea is Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea?
The InChIKey is JCVSQORBTVDOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-12-6-4-5-7-15(12)11-26-14(3)19(13(2)25-26)24-20(27)23-16-8-9-18(22)17(21)10-16/h4-10H,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea has a molecular weight of 386.86 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 17378273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).