4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid

C20H25N3O3 — CID 72838671

IUPAC4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H25N3O3/c1-13-18(14(2)22-21-13)9-10-19(24)23-11-3-4-17(12-23)15-5-7-16(8-6-15)20(25)26/h5-8,17H,3-4,9-12H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyVMEQRFYVPUYJTM-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.06
Rot. Bonds5

About 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid

4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid (PubChem CID 72838671) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
PubChem CID72838671
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H25N3O3/c1-13-18(14(2)22-21-13)9-10-19(24)23-11-3-4-17(12-23)15-5-7-16(8-6-15)20(25)26/h5-8,17H,3-4,9-12H2,1-2H3,(H,21,22)(H,25,26)
InChIKeyVMEQRFYVPUYJTM-UHFFFAOYSA-N
XLogP3.06
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

4-[[3-(4-carbamoylphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71449916
2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid
CID 2776446
4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71458934
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzoic acid
CID 892459
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
CID 56890666
[2-(methoxymethyl)phenyl]-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926806
4-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
CID 72855292
4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
CID 72918999
[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenyltetrahydro-1(2H)-pyridinyl](3-methyl-1H-pyrazol-5-yl)methanone
CID 91653916
3-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106382
4-{[3-(2H-Pyrazol-3-ylmethyl)piperidin-1-YL]methyl}benzoic acid
CID 110106383
2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 110106384

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid (CID 72838671) is 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid is Cc1n[nH]c(C)c1CCC(=O)N1CCCC(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid?
The InChIKey is VMEQRFYVPUYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-18(14(2)22-21-13)9-10-19(24)23-11-3-4-17(12-23)15-5-7-16(8-6-15)20(25)26/h5-8,17H,3-4,9-12H2,1-2H3,(H,21,22)(H,25,26).
What are the key properties of 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid?
4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid has a molecular weight of 355.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72838671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).