4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid

C22H22ClN5O3 — CID 86279168

IUPAC4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1C(=O)O
InChIInChI=1S/C22H22ClN5O3/c1-27-19(22(30)31)17(13-26-27)14-6-8-15(9-7-14)21(29)28(16-4-2-10-24-12-16)20-18(23)5-3-11-25-20/h3,5-9,11,13,16,24H,2,4,10,12H2,1H3,(H,30,31)/t16-/m1/s1
InChIKeyJCBYYLWIQXBYND-MRXNPFEDSA-N
MW439.90 g/mol
LogP3.23
Rot. Bonds5

About 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid

4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 86279168) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID86279168
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1C(=O)O
InChIInChI=1S/C22H22ClN5O3/c1-27-19(22(30)31)17(13-26-27)14-6-8-15(9-7-14)21(29)28(16-4-2-10-24-12-16)20-18(23)5-3-11-25-20/h3,5-9,11,13,16,24H,2,4,10,12H2,1H3,(H,30,31)/t16-/m1/s1
InChIKeyJCBYYLWIQXBYND-MRXNPFEDSA-N
XLogP3.23
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid (CID 86279168) is 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1C(=O)O.
What is the InChIKey of 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is JCBYYLWIQXBYND-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-27-19(22(30)31)17(13-26-27)14-6-8-15(9-7-14)21(29)28(16-4-2-10-24-12-16)20-18(23)5-3-11-25-20/h3,5-9,11,13,16,24H,2,4,10,12H2,1H3,(H,30,31)/t16-/m1/s1.
What are the key properties of 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid?
4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 439.90 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 86279168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).