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

C20H20ClFN4O — CID 17183630

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)c1
InChIInChI=1S/C20H20ClFN4O/c1-12-5-4-6-17(9-12)23-20(27)24-19-13(2)25-26(14(19)3)11-15-7-8-16(22)10-18(15)21/h4-10H,11H2,1-3H3,(H2,23,24,27)
InChIKeyUQKIKQLMRLZLLG-UHFFFAOYSA-N
MW386.86 g/mol
LogP5.29
Rot. Bonds4

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea (PubChem CID 17183630) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
PubChem CID17183630
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)c1
InChIInChI=1S/C20H20ClFN4O/c1-12-5-4-6-17(9-12)23-20(27)24-19-13(2)25-26(14(19)3)11-15-7-8-16(22)10-18(15)21/h4-10H,11H2,1-3H3,(H2,23,24,27)
InChIKeyUQKIKQLMRLZLLG-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-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19393963
1-(3-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381546
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea
CID 17183430
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467347
1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17378273
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19543812
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
1-(3,4-dichlorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17379527
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530017

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea (CID 17183630) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea?
The InChIKey is UQKIKQLMRLZLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-12-5-4-6-17(9-12)23-20(27)24-19-13(2)25-26(14(19)3)11-15-7-8-16(22)10-18(15)21/h4-10H,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)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-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 17183630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).