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

C22H26N4O — CID 17374877

IUPAC1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea
SMILESCc1ccc(Cn2nc(C)c(NC(=O)Nc3cc(C)cc(C)c3)c2C)cc1
InChIInChI=1S/C22H26N4O/c1-14-6-8-19(9-7-14)13-26-18(5)21(17(4)25-26)24-22(27)23-20-11-15(2)10-16(3)12-20/h6-12H,13H2,1-5H3,(H2,23,24,27)
InChIKeyZPHIEXNKIIFQOM-UHFFFAOYSA-N
MW362.48 g/mol
LogP5.12
Rot. Bonds4

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

1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea (PubChem CID 17374877) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea
PubChem CID17374877
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea
SMILESCc1ccc(Cn2nc(C)c(NC(=O)Nc3cc(C)cc(C)c3)c2C)cc1
InChIInChI=1S/C22H26N4O/c1-14-6-8-19(9-7-14)13-26-18(5)21(17(4)25-26)24-22(27)23-20-11-15(2)10-16(3)12-20/h6-12H,13H2,1-5H3,(H2,23,24,27)
InChIKeyZPHIEXNKIIFQOM-UHFFFAOYSA-N
XLogP5.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17183233
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopentanecarboxamide
CID 35278959
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 19337840
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 17088813
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19337878
1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19449776
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea (CID 17374877) is 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea is Cc1ccc(Cn2nc(C)c(NC(=O)Nc3cc(C)cc(C)c3)c2C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is ZPHIEXNKIIFQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-14-6-8-19(9-7-14)13-26-18(5)21(17(4)25-26)24-22(27)23-20-11-15(2)10-16(3)12-20/h6-12H,13H2,1-5H3,(H2,23,24,27).
What are the key properties of 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea?
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 362.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 17374877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).