(2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid

C17H17Cl2N3O3 — CID 122116901

IUPAC(2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H17Cl2N3O3/c1-10-12(17(24)25)3-2-7-21(10)16(23)14-6-8-22(20-14)15-5-4-11(18)9-13(15)19/h4-6,8-10,12H,2-3,7H2,1H3,(H,24,25)/t10-,12-/m1/s1
InChIKeyZXELZOKMZDMPEA-ZYHUDNBSSA-N
MW382.25 g/mol
LogP3.50
Rot. Bonds3

About (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116901) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116901
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name(2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H17Cl2N3O3/c1-10-12(17(24)25)3-2-7-21(10)16(23)14-6-8-22(20-14)15-5-4-11(18)9-13(15)19/h4-6,8-10,12H,2-3,7H2,1H3,(H,24,25)/t10-,12-/m1/s1
InChIKeyZXELZOKMZDMPEA-ZYHUDNBSSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid (CID 122116901) is (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1ccn(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is ZXELZOKMZDMPEA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c1-10-12(17(24)25)3-2-7-21(10)16(23)14-6-8-22(20-14)15-5-4-11(18)9-13(15)19/h4-6,8-10,12H,2-3,7H2,1H3,(H,24,25)/t10-,12-/m1/s1.
What are the key properties of (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 382.25 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).