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

C15H19ClN4O — CID 20964053

IUPAC1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C15H19ClN4O/c1-9-5-6-14(13(16)7-9)18-15(21)17-8-12-10(2)19-20(4)11(12)3/h5-7H,8H2,1-4H3,(H2,17,18,21)
InChIKeyNMARNFNFSQLZGB-UHFFFAOYSA-N
MW306.80 g/mol
LogP3.32
Rot. Bonds3

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

1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 20964053) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID20964053
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C15H19ClN4O/c1-9-5-6-14(13(16)7-9)18-15(21)17-8-12-10(2)19-20(4)11(12)3/h5-7H,8H2,1-4H3,(H2,17,18,21)
InChIKeyNMARNFNFSQLZGB-UHFFFAOYSA-N
XLogP3.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53086255
1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964064
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
1-[2-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 166228034
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
1-(2-chloro-4-methylphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 86986628
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921
3-chloro-6-(methylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 79231418
1-(2-chloro-4-methylphenyl)-3-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 20951319
N-(4-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989575
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375
1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 86797527

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 20964053) is 1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is Cc1ccc(NC(=O)NCc2c(C)nn(C)c2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is NMARNFNFSQLZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-9-5-6-14(13(16)7-9)18-15(21)17-8-12-10(2)19-20(4)11(12)3/h5-7H,8H2,1-4H3,(H2,17,18,21).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 306.80 g/mol, XLogP of 3.32, 3 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-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 20964053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).