1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea

C30H42N6O — CID 46079461

IUPAC1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
SMILESCCN1CCN(c2c(CN(CCC(C)C)C(=O)Nc3cccc(C)c3)c(C)nn2-c2ccccc2)CC1
InChIInChI=1S/C30H42N6O/c1-6-33-17-19-34(20-18-33)29-28(25(5)32-36(29)27-13-8-7-9-14-27)22-35(16-15-23(2)3)30(37)31-26-12-10-11-24(4)21-26/h7-14,21,23H,6,15-20,22H2,1-5H3,(H,31,37)
InChIKeyNZVYBIPWFPMIKZ-UHFFFAOYSA-N
MW502.71 g/mol
LogP5.71
Rot. Bonds9

About 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea

1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea (PubChem CID 46079461) has the molecular formula C30H42N6O and a molecular weight of 502.71 g/mol. Its IUPAC name is 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
PubChem CID46079461
Molecular FormulaC30H42N6O
Molecular Weight502.71 g/mol
Exact Mass502.34
IUPAC Name1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
SMILESCCN1CCN(c2c(CN(CCC(C)C)C(=O)Nc3cccc(C)c3)c(C)nn2-c2ccccc2)CC1
InChIInChI=1S/C30H42N6O/c1-6-33-17-19-34(20-18-33)29-28(25(5)32-36(29)27-13-8-7-9-14-27)22-35(16-15-23(2)3)30(37)31-26-12-10-11-24(4)21-26/h7-14,21,23H,6,15-20,22H2,1-5H3,(H,31,37)
InChIKeyNZVYBIPWFPMIKZ-UHFFFAOYSA-N
XLogP5.71
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 46079425
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46079437
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 46079423
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
CID 46078057
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
CID 46078054
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
CID 93009234
2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 42876059
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]propan-2-amine
CID 24716253
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide
CID 46078984
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
CID 46080794

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea (CID 46079461) is 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea is CCN1CCN(c2c(CN(CCC(C)C)C(=O)Nc3cccc(C)c3)c(C)nn2-c2ccccc2)CC1.
What is the InChIKey of 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?
The InChIKey is NZVYBIPWFPMIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O/c1-6-33-17-19-34(20-18-33)29-28(25(5)32-36(29)27-13-8-7-9-14-27)22-35(16-15-23(2)3)30(37)31-26-12-10-11-24(4)21-26/h7-14,21,23H,6,15-20,22H2,1-5H3,(H,31,37).
What are the key properties of 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?
1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea has a molecular weight of 502.71 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 46079461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).