5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid

C31H34N6O3 — CID 126754534

IUPAC5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1
InChIInChI=1S/C31H34N6O3/c1-3-8-23-12-4-5-14-36(23)30(38)22-11-6-9-20(15-22)21-10-7-13-24(16-21)37-29(27(18-32-37)31(39)40)26-17-25(26)28-19-35(2)34-33-28/h6-7,9-11,13,15-16,18-19,23,25-26H,3-5,8,12,14,17H2,1-2H3,(H,39,40)/t23-,25-,26-/m1/s1
InChIKeyZESJVQYWCZXRPG-LGPLSSKUSA-N
MW538.65 g/mol
LogP5.43
Rot. Bonds8

About 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid

5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 126754534) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID126754534
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1
InChIInChI=1S/C31H34N6O3/c1-3-8-23-12-4-5-14-36(23)30(38)22-11-6-9-20(15-22)21-10-7-13-24(16-21)37-29(27(18-32-37)31(39)40)26-17-25(26)28-19-35(2)34-33-28/h6-7,9-11,13,15-16,18-19,23,25-26H,3-5,8,12,14,17H2,1-2H3,(H,39,40)/t23-,25-,26-/m1/s1
InChIKeyZESJVQYWCZXRPG-LGPLSSKUSA-N
XLogP5.43
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid (CID 126754534) is 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid is CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1.
What is the InChIKey of 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is ZESJVQYWCZXRPG-LGPLSSKUSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-3-8-23-12-4-5-14-36(23)30(38)22-11-6-9-20(15-22)21-10-7-13-24(16-21)37-29(27(18-32-37)31(39)40)26-17-25(26)28-19-35(2)34-33-28/h6-7,9-11,13,15-16,18-19,23,25-26H,3-5,8,12,14,17H2,1-2H3,(H,39,40)/t23-,25-,26-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid?
5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).