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

C31H36N6O2 — CID 126749414

IUPACethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(CCc4ccccc4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C31H36N6O2/c1-3-39-31(38)28-19-32-37(30(28)27-18-26(27)29-21-35(2)34-33-29)25-13-7-11-23(17-25)24-12-8-15-36(20-24)16-14-22-9-5-4-6-10-22/h4-7,9-11,13,17,19,21,24,26-27H,3,8,12,14-16,18,20H2,1-2H3/t24?,26-,27-/m1/s1
InChIKeyXHXLTYGZVVUARG-HUHKAINZSA-N
MW524.67 g/mol
LogP4.87
Rot. Bonds9

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

ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate (PubChem CID 126749414) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate
PubChem CID126749414
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Nameethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(CCc4ccccc4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C31H36N6O2/c1-3-39-31(38)28-19-32-37(30(28)27-18-26(27)29-21-35(2)34-33-29)25-13-7-11-23(17-25)24-12-8-15-36(20-24)16-14-22-9-5-4-6-10-22/h4-7,9-11,13,17,19,21,24,26-27H,3,8,12,14-16,18,20H2,1-2H3/t24?,26-,27-/m1/s1
InChIKeyXHXLTYGZVVUARG-HUHKAINZSA-N
XLogP4.87
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate (CID 126749414) is ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3CCCN(CCc4ccccc4)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.
What is the InChIKey of ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate?
The InChIKey is XHXLTYGZVVUARG-HUHKAINZSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-3-39-31(38)28-19-32-37(30(28)27-18-26(27)29-21-35(2)34-33-29)25-13-7-11-23(17-25)24-12-8-15-36(20-24)16-14-22-9-5-4-6-10-22/h4-7,9-11,13,17,19,21,24,26-27H,3,8,12,14-16,18,20H2,1-2H3/t24?,26-,27-/m1/s1.
What are the key properties of ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate?
ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126749414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).