ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C31H40N6O3 — CID 126749373

IUPACethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)CC4CCCCC4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C31H40N6O3/c1-3-40-31(39)27-18-32-37(30(27)26-17-25(26)28-20-35(2)34-33-28)24-13-7-11-22(16-24)23-12-8-14-36(19-23)29(38)15-21-9-5-4-6-10-21/h7,11,13,16,18,20-21,23,25-26H,3-6,8-10,12,14-15,17,19H2,1-2H3/t23?,25-,26-/m1/s1
InChIKeyIKLJBLXLSZRCFB-NYJWAPBASA-N
MW544.70 g/mol
LogP5.12
Rot. Bonds8

About ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126749373) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID126749373
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Nameethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)CC4CCCCC4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C31H40N6O3/c1-3-40-31(39)27-18-32-37(30(27)26-17-25(26)28-20-35(2)34-33-28)24-13-7-11-22(16-24)23-12-8-14-36(19-23)29(38)15-21-9-5-4-6-10-21/h7,11,13,16,18,20-21,23,25-26H,3-6,8-10,12,14-15,17,19H2,1-2H3/t23?,25-,26-/m1/s1
InChIKeyIKLJBLXLSZRCFB-NYJWAPBASA-N
XLogP5.12
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Keap1-Nrf2-IN-3
CID 126754534
example 8 (cis racemate) [WO2017060855A1]
CID 139030534
1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
CID 129024631
5-Cyclopropyl-1-[3-[3-(2-propylpiperidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 126749382
1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754132
5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754290
5-[2-(1-Methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754466
1-[3-[3-(2-Propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
CID 126754761
5-cyclopropyl-1-[3-[(1R,3S)-3-(piperidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 129024624
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
1-[3-[3-[(2R)-2-butylpyrrolidine-1-carbonyl]phenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 145975241
1-[3-[3-(Dimethylcarbamoyl)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 168293617

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126749373) is ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)CC4CCCCC4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.
What is the InChIKey of ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is IKLJBLXLSZRCFB-NYJWAPBASA-N. The full InChI is InChI=1S/C31H40N6O3/c1-3-40-31(39)27-18-32-37(30(27)26-17-25(26)28-20-35(2)34-33-28)24-13-7-11-22(16-24)23-12-8-14-36(19-23)29(38)15-21-9-5-4-6-10-21/h7,11,13,16,18,20-21,23,25-26H,3-6,8-10,12,14-15,17,19H2,1-2H3/t23?,25-,26-/m1/s1.
What are the key properties of ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[1-(2-cyclohexylacetyl)piperidin-3-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126749373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).