(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid

C19H22ClN3O3 — CID 119173627

IUPAC(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C19H22ClN3O3/c1-12-17(10-18(24)22-9-3-4-14(11-22)19(25)26)13(2)23(21-12)16-7-5-15(20)6-8-16/h5-8,14H,3-4,9-11H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyIBZZSCOYDPUPHH-AWEZNQCLSA-N
MW375.86 g/mol
LogP3.01
Rot. Bonds4

About (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 119173627) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID119173627
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C19H22ClN3O3/c1-12-17(10-18(24)22-9-3-4-14(11-22)19(25)26)13(2)23(21-12)16-7-5-15(20)6-8-16/h5-8,14H,3-4,9-11H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyIBZZSCOYDPUPHH-AWEZNQCLSA-N
XLogP3.01
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid (CID 119173627) is (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is IBZZSCOYDPUPHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-12-17(10-18(24)22-9-3-4-14(11-22)19(25)26)13(2)23(21-12)16-7-5-15(20)6-8-16/h5-8,14H,3-4,9-11H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 375.86 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).