2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid

C17H17Cl2N3O3 — CID 119178020

IUPAC2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)CC1
InChIInChI=1S/C17H17Cl2N3O3/c18-13-1-2-15(14(19)8-13)22-10-12(9-20-22)17(25)21-5-3-11(4-6-21)7-16(23)24/h1-2,8-11H,3-7H2,(H,23,24)
InChIKeyPMIGNTMQIAUACF-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.51
Rot. Bonds4

About 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid

2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 119178020) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
PubChem CID119178020
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)CC1
InChIInChI=1S/C17H17Cl2N3O3/c18-13-1-2-15(14(19)8-13)22-10-12(9-20-22)17(25)21-5-3-11(4-6-21)7-16(23)24/h1-2,8-11H,3-7H2,(H,23,24)
InChIKeyPMIGNTMQIAUACF-UHFFFAOYSA-N
XLogP3.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dichlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546934
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119413440
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 120659511
(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695801
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 124690973
1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113823
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859603
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545737
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid (CID 119178020) is 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)CC1.
What is the InChIKey of 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is PMIGNTMQIAUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c18-13-1-2-15(14(19)8-13)22-10-12(9-20-22)17(25)21-5-3-11(4-6-21)7-16(23)24/h1-2,8-11H,3-7H2,(H,23,24).
What are the key properties of 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 382.25 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).