1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid

C20H22ClN3O3 — CID 124697170

IUPAC1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-14-16(18(21)23(2)22-14)8-9-17(25)24-12-10-20(11-13-24,19(26)27)15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3,(H,26,27)/b9-8+
InChIKeyWDWAAWWMHSQERA-CMDGGOBGSA-N
MW387.87 g/mol
LogP3.04
Rot. Bonds4

About 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid

1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 124697170) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID124697170
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-14-16(18(21)23(2)22-14)8-9-17(25)24-12-10-20(11-13-24,19(26)27)15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3,(H,26,27)/b9-8+
InChIKeyWDWAAWWMHSQERA-CMDGGOBGSA-N
XLogP3.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid (CID 124697170) is 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid is Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is WDWAAWWMHSQERA-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-14-16(18(21)23(2)22-14)8-9-17(25)24-12-10-20(11-13-24,19(26)27)15-6-4-3-5-7-15/h3-9H,10-13H2,1-2H3,(H,26,27)/b9-8+.
What are the key properties of 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 124697170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).