1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid

C18H23N3O2 — CID 122125500

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C18H23N3O2/c1-14-7-17(18(22)23)13-20(9-14)10-16-8-19-21(12-16)11-15-5-3-2-4-6-15/h2-6,8,12,14,17H,7,9-11,13H2,1H3,(H,22,23)
InChIKeyGZCBQLDQBRJILT-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.47
Rot. Bonds5

About 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125500) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125500
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C18H23N3O2/c1-14-7-17(18(22)23)13-20(9-14)10-16-8-19-21(12-16)11-15-5-3-2-4-6-15/h2-6,8,12,14,17H,7,9-11,13H2,1H3,(H,22,23)
InChIKeyGZCBQLDQBRJILT-UHFFFAOYSA-N
XLogP2.47
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691484
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
5-methyl-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122120995
5-methyl-1-[(2-methyl-3-phenylimidazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 122125379
1-[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118368
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
1-(2,2-diphenylethyl)-5-methylpiperidine-3-carboxylic acid
CID 122125184
(3R,5S)-1-[(1-ethylpyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 133134912
1-[(1-cyclopentyl-5-phenylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125103
3-[(1-benzylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 75498105

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125500) is 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2cnn(Cc3ccccc3)c2)C1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is GZCBQLDQBRJILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-7-17(18(22)23)13-20(9-14)10-16-8-19-21(12-16)11-15-5-3-2-4-6-15/h2-6,8,12,14,17H,7,9-11,13H2,1H3,(H,22,23).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).