2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C16H25N3O2 — CID 126449667

IUPAC2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCC(C)=CCCN1CCC[C@@H](c2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C16H25N3O2/c1-13(2)5-3-8-18-9-4-6-14(11-18)15-7-10-19(17-15)12-16(20)21/h5,7,10,14H,3-4,6,8-9,11-12H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyXGQRLSHOFBHTDI-CQSZACIVSA-N
MW291.39 g/mol
LogP2.50
Rot. Bonds6

About 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126449667) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126449667
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCC(C)=CCCN1CCC[C@@H](c2ccn(CC(=O)O)n2)C1
InChIInChI=1S/C16H25N3O2/c1-13(2)5-3-8-18-9-4-6-14(11-18)15-7-10-19(17-15)12-16(20)21/h5,7,10,14H,3-4,6,8-9,11-12H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyXGQRLSHOFBHTDI-CQSZACIVSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(3R)-1-(3-phenoxypropyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431729
2-[3-[(3S)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126423577
2-[3-[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066267
2-[3-[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431666
2-[3-[1-[3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 171135155
2-[[(3S)-3-[1-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126426757
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-[3-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070014
2-[3-[(3R)-1-[(4-acetylphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126428978
2-[3-[(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448943
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126449667) is 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is CC(C)=CCCN1CCC[C@@H](c2ccn(CC(=O)O)n2)C1.
What is the InChIKey of 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is XGQRLSHOFBHTDI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(2)5-3-8-18-9-4-6-14(11-18)15-7-10-19(17-15)12-16(20)21/h5,7,10,14H,3-4,6,8-9,11-12H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 291.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-(4-methylpent-3-enyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126449667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).