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

C24H28N6O4 — CID 126749368

IUPAC3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)O)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C24H28N6O4/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/h4,6,8,10,12,14,16,18-19H,3,5,7,9,11,13H2,1-2H3,(H,32,33)/t16?,18-,19-/m1/s1
InChIKeyMUKZTKFZDDRBNS-VOBHOPKGSA-N
MW464.53 g/mol
LogP3.31
Rot. Bonds6

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

3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid (PubChem CID 126749368) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid
PubChem CID126749368
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)O)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C24H28N6O4/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/h4,6,8,10,12,14,16,18-19H,3,5,7,9,11,13H2,1-2H3,(H,32,33)/t16?,18-,19-/m1/s1
InChIKeyMUKZTKFZDDRBNS-VOBHOPKGSA-N
XLogP3.31
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid (CID 126749368) is 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid is CCOC(=O)c1cnn(-c2cccc(C3CCCN(C(=O)O)C3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.
What is the InChIKey of 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is MUKZTKFZDDRBNS-VOBHOPKGSA-N. The full InChI is InChI=1S/C24H28N6O4/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/h4,6,8,10,12,14,16,18-19H,3,5,7,9,11,13H2,1-2H3,(H,32,33)/t16?,18-,19-/m1/s1.
What are the key properties of 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid?
3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-ethoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 126749368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).