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

C21H23ClN4O — CID 17183233

IUPAC1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
SMILESCc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(C)cc3Cl)c2C)c1
InChIInChI=1S/C21H23ClN4O/c1-13-6-5-7-17(10-13)12-26-16(4)20(15(3)25-26)24-21(27)23-19-9-8-14(2)11-18(19)22/h5-11H,12H2,1-4H3,(H2,23,24,27)
InChIKeyLEQFCVLDVJNHSD-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.46
Rot. Bonds4

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

1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea (PubChem CID 17183233) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
PubChem CID17183233
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
SMILESCc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(C)cc3Cl)c2C)c1
InChIInChI=1S/C21H23ClN4O/c1-13-6-5-7-17(10-13)12-26-16(4)20(15(3)25-26)24-21(27)23-19-9-8-14(2)11-18(19)22/h5-11H,12H2,1-4H3,(H2,23,24,27)
InChIKeyLEQFCVLDVJNHSD-UHFFFAOYSA-N
XLogP5.46
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)urea
CID 17183197
2-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346727
1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17249732
1-[(2R)-butan-2-yl]-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 29057298
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea
CID 17374877
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
5-chloro-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-methoxybenzamide
CID 19346674
ethyl 3-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]carbamoylamino]propanoate
CID 17183235
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]cyclohexanecarboxamide
CID 19346724
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
1-[(2,6-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19346663
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea (CID 17183233) is 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea is Cc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(C)cc3Cl)c2C)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea?
The InChIKey is LEQFCVLDVJNHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-13-6-5-7-17(10-13)12-26-16(4)20(15(3)25-26)24-21(27)23-19-9-8-14(2)11-18(19)22/h5-11H,12H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea?
1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea has a molecular weight of 382.90 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 17183233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).