3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid

C18H21N3O3 — CID 56917720

IUPAC3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid
SMILESCc1cc(C(=O)N2CCC(Cc3cccc(C(=O)O)c3)CC2)n[nH]1
InChIInChI=1S/C18H21N3O3/c1-12-9-16(20-19-12)17(22)21-7-5-13(6-8-21)10-14-3-2-4-15(11-14)18(23)24/h2-4,9,11,13H,5-8,10H2,1H3,(H,19,20)(H,23,24)
InChIKeyNKEPPJVWYAXMOK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.51
Rot. Bonds4

About 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid

3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid (PubChem CID 56917720) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid
PubChem CID56917720
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid
SMILESCc1cc(C(=O)N2CCC(Cc3cccc(C(=O)O)c3)CC2)n[nH]1
InChIInChI=1S/C18H21N3O3/c1-12-9-16(20-19-12)17(22)21-7-5-13(6-8-21)10-14-3-2-4-15(11-14)18(23)24/h2-4,9,11,13H,5-8,10H2,1H3,(H,19,20)(H,23,24)
InChIKeyNKEPPJVWYAXMOK-UHFFFAOYSA-N
XLogP2.51
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(5-(2-fluorophenyl)-1H-pyrazol-3-yl)((4R,4aS,8aR)-4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl)methanone
CID 54582249
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
CID 164879178
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid
CID 164879184
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
CID 164879185
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
CID 164879193
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-5-fluorobenzoic acid
CID 164879198
N-benzyl-5-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-3-carboxamide
CID 1845769
(5E)-N-benzyl-5-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1858274
{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone
CID 24793881
{3-(2,4-difluorobenzyl)-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol
CID 24794275
4-[[3-(4-carbamoylphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71449916
4-[(3-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71449923

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid (CID 56917720) is 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid is Cc1cc(C(=O)N2CCC(Cc3cccc(C(=O)O)c3)CC2)n[nH]1.
What is the InChIKey of 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid?
The InChIKey is NKEPPJVWYAXMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-9-16(20-19-12)17(22)21-7-5-13(6-8-21)10-14-3-2-4-15(11-14)18(23)24/h2-4,9,11,13H,5-8,10H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid?
3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 56917720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).