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

C30H32N6O3 — CID 126749335

IUPACethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)c4ccccc4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C30H32N6O3/c1-3-39-30(38)26-17-31-36(28(26)25-16-24(25)27-19-34(2)33-32-27)23-13-7-11-21(15-23)22-12-8-14-35(18-22)29(37)20-9-5-4-6-10-20/h4-7,9-11,13,15,17,19,22,24-25H,3,8,12,14,16,18H2,1-2H3/t22?,24-,25-/m1/s1
InChIKeyGYOGNYITSBTQHB-QJBRXVLMSA-N
MW524.63 g/mol
LogP4.47
Rot. Bonds7

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

ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126749335) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID126749335
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Nameethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)c4ccccc4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C30H32N6O3/c1-3-39-30(38)26-17-31-36(28(26)25-16-24(25)27-19-34(2)33-32-27)23-13-7-11-21(15-23)22-12-8-14-35(18-22)29(37)20-9-5-4-6-10-20/h4-7,9-11,13,15,17,19,22,24-25H,3,8,12,14,16,18H2,1-2H3/t22?,24-,25-/m1/s1
InChIKeyGYOGNYITSBTQHB-QJBRXVLMSA-N
XLogP4.47
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126749335) is ethyl 1-[3-(1-benzoylpiperidin-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-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)c4ccccc4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.
What is the InChIKey of ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is GYOGNYITSBTQHB-QJBRXVLMSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-3-39-30(38)26-17-31-36(28(26)25-16-24(25)27-19-34(2)33-32-27)23-13-7-11-21(15-23)22-12-8-14-35(18-22)29(37)20-9-5-4-6-10-20/h4-7,9-11,13,15,17,19,22,24-25H,3,8,12,14,16,18H2,1-2H3/t22?,24-,25-/m1/s1.
What are the key properties of ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 524.63 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1-benzoylpiperidin-3-yl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126749335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).