2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid

C17H17Cl2N3O3 — CID 119178472

IUPAC2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C17H17Cl2N3O3/c18-13-2-1-12(10-14(13)19)22-8-5-15(20-22)17(25)21-6-3-11(4-7-21)9-16(23)24/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,23,24)
InChIKeyULJJOTBATQQMQH-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.51
Rot. Bonds4

About 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid

2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 119178472) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
PubChem CID119178472
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C17H17Cl2N3O3/c18-13-2-1-12(10-14(13)19)22-8-5-15(20-22)17(25)21-6-3-11(4-7-21)9-16(23)24/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,23,24)
InChIKeyULJJOTBATQQMQH-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-(3,4-dichlorophenyl)pyrazol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645690
2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178739
2-[(2S)-4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]morpholin-2-yl]acetic acid
CID 124702711
4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide
CID 86969138
(2R,3R)-1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115846
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 62371842
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
[1-(4-methoxyphenyl)pyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545939
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
2-[1-(pyridine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79614951
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119518136

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid (CID 119178472) is 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1.
What is the InChIKey of 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is ULJJOTBATQQMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c18-13-2-1-12(10-14(13)19)22-8-5-15(20-22)17(25)21-6-3-11(4-7-21)9-16(23)24/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,23,24).
What are the key properties of 2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-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-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).