3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid

C19H24N4O3 — CID 72917065

IUPAC3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid
SMILESCC(C)c1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)n(C)n1
InChIInChI=1S/C19H24N4O3/c1-13(2)16-12-17(21(3)20-16)18(24)23-9-7-22(8-10-23)15-6-4-5-14(11-15)19(25)26/h4-6,11-13H,7-10H2,1-3H3,(H,25,26)
InChIKeyYOUBGCRBRMSXTA-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.20
Rot. Bonds4

About 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid

3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid (PubChem CID 72917065) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid
PubChem CID72917065
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid
SMILESCC(C)c1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)n(C)n1
InChIInChI=1S/C19H24N4O3/c1-13(2)16-12-17(21(3)20-16)18(24)23-9-7-22(8-10-23)15-6-4-5-14(11-15)19(25)26/h4-6,11-13H,7-10H2,1-3H3,(H,25,26)
InChIKeyYOUBGCRBRMSXTA-UHFFFAOYSA-N
XLogP2.20
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 71973410
3-[4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]benzoic acid
CID 72839502
[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 51872023
[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 70751403
3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
CID 72851474
[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 70776396
[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
3-(5-propan-2-ylimidazol-1-yl)benzoic acid
CID 82512978
(3-methylimidazol-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110854226
[4-(3-methylphenyl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26692426

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid (CID 72917065) is 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid is CC(C)c1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)n(C)n1.
What is the InChIKey of 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid?
The InChIKey is YOUBGCRBRMSXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13(2)16-12-17(21(3)20-16)18(24)23-9-7-22(8-10-23)15-6-4-5-14(11-15)19(25)26/h4-6,11-13H,7-10H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid?
3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid has a molecular weight of 356.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 72917065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).