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

C17H18BrN3O3 — CID 119178739

IUPAC2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/C17H18BrN3O3/c18-13-2-1-3-14(11-13)21-9-6-15(19-21)17(24)20-7-4-12(5-8-20)10-16(22)23/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,22,23)
InChIKeyZVVGNECRXPEBRE-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.96
Rot. Bonds4

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

2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 119178739) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
PubChem CID119178739
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/C17H18BrN3O3/c18-13-2-1-3-14(11-13)21-9-6-15(19-21)17(24)20-7-4-12(5-8-20)10-16(22)23/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,22,23)
InChIKeyZVVGNECRXPEBRE-UHFFFAOYSA-N
XLogP2.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178472
[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 99805344
[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124687244
[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119418755
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119634681
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 62371842
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 125135425
(4-aminopiperidin-1-yl)-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone;hydrochloride
CID 119376941
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
[4-(cyclopropylmethyl)piperazin-1-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone
CID 47076704
[4-(cyclopropylmethylamino)piperidin-1-yl]-(1-phenylpyrazol-3-yl)methanone;hydrochloride
CID 119625337
2-[1-(2,5-dibromobenzoyl)piperidin-4-yl]acetic acid
CID 114368157

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid (CID 119178739) is 2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)CC1.
What is the InChIKey of 2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is ZVVGNECRXPEBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c18-13-2-1-3-14(11-13)21-9-6-15(19-21)17(24)20-7-4-12(5-8-20)10-16(22)23/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,22,23).
What are the key properties of 2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 392.25 g/mol, XLogP of 2.96, 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-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).