2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone

C30H37FN4O — CID 123871758

IUPAC2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
SMILESCC1=CC=CCC(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C3CCCCC3)CC2)=C1
InChIInChI=1S/C30H37FN4O/c1-22-8-6-7-11-26(18-22)33-14-16-34(17-15-33)30(36)21-35-29(24-9-4-3-5-10-24)20-28(32-35)25-12-13-27(31)23(2)19-25/h6-8,12-13,18-20,24H,3-5,9-11,14-17,21H2,1-2H3
InChIKeyVUHOKCRRJBDRAQ-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.98
Rot. Bonds5

About 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone

2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone (PubChem CID 123871758) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
PubChem CID123871758
Molecular FormulaC30H37FN4O
Molecular Weight488.65 g/mol
Exact Mass488.30
IUPAC Name2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
SMILESCC1=CC=CCC(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C3CCCCC3)CC2)=C1
InChIInChI=1S/C30H37FN4O/c1-22-8-6-7-11-26(18-22)33-14-16-34(17-15-33)30(36)21-35-29(24-9-4-3-5-10-24)20-28(32-35)25-12-13-27(31)23(2)19-25/h6-8,12-13,18-20,24H,3-5,9-11,14-17,21H2,1-2H3
InChIKeyVUHOKCRRJBDRAQ-UHFFFAOYSA-N
XLogP5.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[2-(methoxymethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 123948904
ethyl 5-cyclopentyl-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylate
CID 167875578
2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71571959
1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone
CID 123890270
2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-[4-(2-pyridin-2-ylethyl)piperidin-1-yl]ethanone
CID 123311415
2-[2-cyclohexyl-4-(4-fluoro-3-methylphenyl)pyrrol-1-yl]-1-(3-imino-4-methyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-en-10-yl)ethanone
CID 123682696
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71586586
6-cyclopropyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 122278600
2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone
CID 123155244
6-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7664527
2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
CID 95807602
2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71580513

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone (CID 123871758) is 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone is CC1=CC=CCC(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3C3CCCCC3)CC2)=C1.
What is the InChIKey of 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone?
The InChIKey is VUHOKCRRJBDRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O/c1-22-8-6-7-11-26(18-22)33-14-16-34(17-15-33)30(36)21-35-29(24-9-4-3-5-10-24)20-28(32-35)25-12-13-27(31)23(2)19-25/h6-8,12-13,18-20,24H,3-5,9-11,14-17,21H2,1-2H3.
What are the key properties of 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone?
2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone has a molecular weight of 488.65 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123871758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).