4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid

C20H21Cl2N3O2 — CID 155091098

IUPAC4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(/C=C/c2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)CC1
InChIInChI=1S/C20H21Cl2N3O2/c21-16-2-1-3-17(22)19(16)15-12-23-25(14-5-6-14)18(15)7-4-13-8-10-24(11-9-13)20(26)27/h1-4,7,12-14H,5-6,8-11H2,(H,26,27)/b7-4+
InChIKeyHCXAFSGEHCHGOU-QPJJXVBHSA-N
MW406.31 g/mol
LogP5.59
Rot. Bonds4

About 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid

4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid (PubChem CID 155091098) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid
PubChem CID155091098
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(/C=C/c2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)CC1
InChIInChI=1S/C20H21Cl2N3O2/c21-16-2-1-3-17(22)19(16)15-12-23-25(14-5-6-14)18(15)7-4-13-8-10-24(11-9-13)20(26)27/h1-4,7,12-14H,5-6,8-11H2,(H,26,27)/b7-4+
InChIKeyHCXAFSGEHCHGOU-QPJJXVBHSA-N
XLogP5.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid (CID 155091098) is 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(/C=C/c2c(-c3c(Cl)cccc3Cl)cnn2C2CC2)CC1.
What is the InChIKey of 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid?
The InChIKey is HCXAFSGEHCHGOU-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c21-16-2-1-3-17(22)19(16)15-12-23-25(14-5-6-14)18(15)7-4-13-8-10-24(11-9-13)20(26)27/h1-4,7,12-14H,5-6,8-11H2,(H,26,27)/b7-4+.
What are the key properties of 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid?
4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid has a molecular weight of 406.31 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-cyclopropyl-4-(2,6-dichlorophenyl)pyrazol-5-yl]ethenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155091098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).