3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid

C17H20ClN3O2 — CID 138028787

IUPAC3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCn1ccc(C2CCN(Cc3c(Cl)cccc3C(=O)O)CC2)n1
InChIInChI=1S/C17H20ClN3O2/c1-20-8-7-16(19-20)12-5-9-21(10-6-12)11-14-13(17(22)23)3-2-4-15(14)18/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,22,23)
InChIKeyZVVWJCPIZONKMZ-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.15
Rot. Bonds4

About 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid

3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 138028787) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID138028787
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCn1ccc(C2CCN(Cc3c(Cl)cccc3C(=O)O)CC2)n1
InChIInChI=1S/C17H20ClN3O2/c1-20-8-7-16(19-20)12-5-9-21(10-6-12)11-14-13(17(22)23)3-2-4-15(14)18/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,22,23)
InChIKeyZVVWJCPIZONKMZ-UHFFFAOYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 138021497
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
CID 136550076
3-chloro-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoic acid
CID 136550117
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121021005
3-chloro-2-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]methyl]benzoic acid
CID 136552279
3-cyclopentyl-1-methylpyrazole
CID 23300003
2-[[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]-3-chlorobenzoic acid
CID 136583273
1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 82183313
2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 142642830
3-chloro-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzoic acid
CID 136550573
2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 50954565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid (CID 138028787) is 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid is Cn1ccc(C2CCN(Cc3c(Cl)cccc3C(=O)O)CC2)n1.
What is the InChIKey of 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ZVVWJCPIZONKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-20-8-7-16(19-20)12-5-9-21(10-6-12)11-14-13(17(22)23)3-2-4-15(14)18/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,22,23).
What are the key properties of 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid?
3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 333.82 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 138028787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).