methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate

C31H34ClF3N2O5 — CID 129095855

IUPACmethyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCOC(=O)C1CCc2c(C3=CCC(C(=O)OC(C)(C)C)CC3)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C31H34ClF3N2O5/c1-29(2,3)42-28(40)18-10-8-17(9-11-18)25-20-13-12-19(27(39)41-4)16-23(20)37(36-25)26(38)24-21(6-5-7-22(24)32)30(14-15-30)31(33,34)35/h5-8,18-19H,9-16H2,1-4H3
InChIKeySMBHEAYILDVTCC-UHFFFAOYSA-N
MW607.07 g/mol
LogP6.62
Rot. Bonds5

About methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate

methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate (PubChem CID 129095855) has the molecular formula C31H34ClF3N2O5 and a molecular weight of 607.07 g/mol. Its IUPAC name is methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate
PubChem CID129095855
Molecular FormulaC31H34ClF3N2O5
Molecular Weight607.07 g/mol
Exact Mass606.21
IUPAC Namemethyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCOC(=O)C1CCc2c(C3=CCC(C(=O)OC(C)(C)C)CC3)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1
InChIInChI=1S/C31H34ClF3N2O5/c1-29(2,3)42-28(40)18-10-8-17(9-11-18)25-20-13-12-19(27(39)41-4)16-23(20)37(36-25)26(38)24-21(6-5-7-22(24)32)30(14-15-30)31(33,34)35/h5-8,18-19H,9-16H2,1-4H3
InChIKeySMBHEAYILDVTCC-UHFFFAOYSA-N
XLogP6.62
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate with MolForge

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Related Compounds

US10221142, Example 21N
CID 122492599
US10221142, Example 21TT
CID 122492890
US10287272, Example 5W
CID 129094863
US10287272, Example 5CC
CID 129094879
US10287272, Example 6A
CID 129094880
US10287272, Example 5DD
CID 129094883
US10287272, Example 5II
CID 129095542
US10287272, Example 5X
CID 129095845
US10287272, Example 5Z
CID 129095846
US10287272, Example 5EE
CID 129096175
US10287272, Example 5AA
CID 129096180
US10287272, Example 5BB
CID 129096182

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate?
The IUPAC name of methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate (CID 129095855) is methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate.
What is the SMILES notation for methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate?
The canonical SMILES for methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate is COC(=O)C1CCc2c(C3=CCC(C(=O)OC(C)(C)C)CC3)nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c2C1.
What is the InChIKey of methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate?
The InChIKey is SMBHEAYILDVTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N2O5/c1-29(2,3)42-28(40)18-10-8-17(9-11-18)25-20-13-12-19(27(39)41-4)16-23(20)37(36-25)26(38)24-21(6-5-7-22(24)32)30(14-15-30)31(33,34)35/h5-8,18-19H,9-16H2,1-4H3.
What are the key properties of methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate?
methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate has a molecular weight of 607.07 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylate is sourced from PubChem (CID 129095855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).