3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea

C27H41FN6O — CID 46080794

IUPAC3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)NC1CCCCC1
InChIInChI=1S/C27H41FN6O/c1-4-14-33(27(35)29-23-11-7-6-8-12-23)20-25-21(3)30-34(24-13-9-10-22(28)19-24)26(25)32-17-15-31(5-2)16-18-32/h9-10,13,19,23H,4-8,11-12,14-18,20H2,1-3H3,(H,29,35)
InChIKeyJCNTYUCJCRADRW-UHFFFAOYSA-N
MW484.66 g/mol
LogP4.72
Rot. Bonds8

About 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea

3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea (PubChem CID 46080794) has the molecular formula C27H41FN6O and a molecular weight of 484.66 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea.

Molecular Properties

Compound Name3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
PubChem CID46080794
Molecular FormulaC27H41FN6O
Molecular Weight484.66 g/mol
Exact Mass484.33
IUPAC Name3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
SMILESCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)NC1CCCCC1
InChIInChI=1S/C27H41FN6O/c1-4-14-33(27(35)29-23-11-7-6-8-12-23)20-25-21(3)30-34(24-13-9-10-22(28)19-24)26(25)32-17-15-31(5-2)16-18-32/h9-10,13,19,23H,4-8,11-12,14-18,20H2,1-3H3,(H,29,35)
InChIKeyJCNTYUCJCRADRW-UHFFFAOYSA-N
XLogP4.72
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
CID 46079322
3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea
CID 46080497
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46079291
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
CID 46080700
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
CID 46080806
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylfuran-2-carboxamide
CID 42876655
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
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-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 46080417

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea?
The IUPAC name of 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea (CID 46080794) is 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea.
What is the SMILES notation for 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea?
The canonical SMILES for 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea is CCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea?
The InChIKey is JCNTYUCJCRADRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN6O/c1-4-14-33(27(35)29-23-11-7-6-8-12-23)20-25-21(3)30-34(24-13-9-10-22(28)19-24)26(25)32-17-15-31(5-2)16-18-32/h9-10,13,19,23H,4-8,11-12,14-18,20H2,1-3H3,(H,29,35).
What are the key properties of 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea?
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea has a molecular weight of 484.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea is sourced from PubChem (CID 46080794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).