5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C24H26N6O4 — CID 126749357

IUPAC5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2cccc(C3=CCCN(C(=O)O)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C24H26N6O4/c1-3-34-23(31)20-12-25-30(22(20)19-11-18(19)21-14-28(2)27-26-21)17-8-4-6-15(10-17)16-7-5-9-29(13-16)24(32)33/h4,6-8,10,12,14,18-19H,3,5,9,11,13H2,1-2H3,(H,32,33)/t18-,19-/m1/s1
InChIKeyXUGXNUSQQPGJTE-RTBURBONSA-N
MW462.51 g/mol
LogP3.22
Rot. Bonds6

About 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 126749357) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID126749357
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2cccc(C3=CCCN(C(=O)O)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C24H26N6O4/c1-3-34-23(31)20-12-25-30(22(20)19-11-18(19)21-14-28(2)27-26-21)17-8-4-6-15(10-17)16-7-5-9-29(13-16)24(32)33/h4,6-8,10,12,14,18-19H,3,5,9,11,13H2,1-2H3,(H,32,33)/t18-,19-/m1/s1
InChIKeyXUGXNUSQQPGJTE-RTBURBONSA-N
XLogP3.22
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 126749357) is 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)c1cnn(-c2cccc(C3=CCCN(C(=O)O)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.
What is the InChIKey of 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is XUGXNUSQQPGJTE-RTBURBONSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-3-34-23(31)20-12-25-30(22(20)19-11-18(19)21-14-28(2)27-26-21)17-8-4-6-15(10-17)16-7-5-9-29(13-16)24(32)33/h4,6-8,10,12,14,18-19H,3,5,9,11,13H2,1-2H3,(H,32,33)/t18-,19-/m1/s1.
What are the key properties of 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 126749357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).