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

C17H23ClN4O — CID 53086255

IUPAC3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1ccc(NC(=O)N(C)CCc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C17H23ClN4O/c1-11-6-7-16(15(18)10-11)19-17(23)21(4)9-8-14-12(2)20-22(5)13(14)3/h6-7,10H,8-9H2,1-5H3,(H,19,23)
InChIKeyZRHVQVIDQSDHQE-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.71
Rot. Bonds4

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

3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 53086255) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID53086255
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1ccc(NC(=O)N(C)CCc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C17H23ClN4O/c1-11-6-7-16(15(18)10-11)19-17(23)21(4)9-8-14-12(2)20-22(5)13(14)3/h6-7,10H,8-9H2,1-5H3,(H,19,23)
InChIKeyZRHVQVIDQSDHQE-UHFFFAOYSA-N
XLogP3.71
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53086252
3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53007915
1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964053
3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53029162
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 38663684
3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17283343
N-[5-chloro-2-(dimethylamino)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131890592
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 20930883
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921
N,4-dimethyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 46353456
3-(3-bromophenyl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
CID 53007926
3-(3,4-dimethylphenyl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
CID 53086282

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 53086255) is 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1ccc(NC(=O)N(C)CCc2c(C)nn(C)c2C)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is ZRHVQVIDQSDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-11-6-7-16(15(18)10-11)19-17(23)21(4)9-8-14-12(2)20-22(5)13(14)3/h6-7,10H,8-9H2,1-5H3,(H,19,23).
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 334.85 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 53086255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).