methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate

C31H34ClFN2O3 — CID 58451360

IUPACmethyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(=O)C(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C31H34ClFN2O3/c1-38-31(37)22-13-12-21(26(33)18-22)19-28(36)29(20-8-4-2-5-9-20)30-25-10-6-3-7-11-27(25)34-35(30)24-16-14-23(32)15-17-24/h12-18,20,29H,2-11,19H2,1H3
InChIKeyBRRHAZIURLZVOI-UHFFFAOYSA-N
MW537.08 g/mol
LogP7.20
Rot. Bonds7

About methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate

methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate (PubChem CID 58451360) has the molecular formula C31H34ClFN2O3 and a molecular weight of 537.08 g/mol. Its IUPAC name is methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate
PubChem CID58451360
Molecular FormulaC31H34ClFN2O3
Molecular Weight537.08 g/mol
Exact Mass536.22
IUPAC Namemethyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CC(=O)C(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C31H34ClFN2O3/c1-38-31(37)22-13-12-21(26(33)18-22)19-28(36)29(20-8-4-2-5-9-20)30-25-10-6-3-7-11-27(25)34-35(30)24-16-14-23(32)15-17-24/h12-18,20,29H,2-11,19H2,1H3
InChIKeyBRRHAZIURLZVOI-UHFFFAOYSA-N
XLogP7.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate (CID 58451360) is methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate is COC(=O)c1ccc(CC(=O)C(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1.
What is the InChIKey of methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate?
The InChIKey is BRRHAZIURLZVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN2O3/c1-38-31(37)22-13-12-21(26(33)18-22)19-28(36)29(20-8-4-2-5-9-20)30-25-10-6-3-7-11-27(25)34-35(30)24-16-14-23(32)15-17-24/h12-18,20,29H,2-11,19H2,1H3.
What are the key properties of methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate?
methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate has a molecular weight of 537.08 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate is sourced from PubChem (CID 58451360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).