1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

C20H26ClN3O2 — CID 122040617

IUPAC1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)n1cc(CN2CCCC(C(=O)O)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C20H26ClN3O2/c1-20(2,3)24-13-15(12-23-10-6-7-14(11-23)19(25)26)18(22-24)16-8-4-5-9-17(16)21/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,25,26)
InChIKeyHKSMAVDAJLQIBD-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.26
Rot. Bonds4

About 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 122040617) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID122040617
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)n1cc(CN2CCCC(C(=O)O)C2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C20H26ClN3O2/c1-20(2,3)24-13-15(12-23-10-6-7-14(11-23)19(25)26)18(22-24)16-8-4-5-9-17(16)21/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,25,26)
InChIKeyHKSMAVDAJLQIBD-UHFFFAOYSA-N
XLogP4.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167618
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
1-[[2-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040656
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122040766
1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008
[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119409559
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
1-[(3-chloro-2-methoxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 5182680
1-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 70711620
1-[(2-carbamoylphenyl)methyl]piperidine-3-carboxylic acid
CID 43440689
(3R)-N-tert-butyl-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490092

Frequently Asked Questions

What is the IUPAC name of 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 122040617) is 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is CC(C)(C)n1cc(CN2CCCC(C(=O)O)C2)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is HKSMAVDAJLQIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-20(2,3)24-13-15(12-23-10-6-7-14(11-23)19(25)26)18(22-24)16-8-4-5-9-17(16)21/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,25,26).
What are the key properties of 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 375.90 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122040617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).