4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid

C20H25N3O3 — CID 97205330

IUPAC4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
SMILESCCCn1cc(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c(C)n1
InChIInChI=1S/C20H25N3O3/c1-3-10-23-13-18(14(2)21-23)19(24)22-11-4-5-17(12-22)15-6-8-16(9-7-15)20(25)26/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyZTROLLJMPCWATI-QGZVFWFLSA-N
MW355.44 g/mol
LogP3.32
Rot. Bonds5

About 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid

4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97205330) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97205330
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
SMILESCCCn1cc(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c(C)n1
InChIInChI=1S/C20H25N3O3/c1-3-10-23-13-18(14(2)21-23)19(24)22-11-4-5-17(12-22)15-6-8-16(9-7-15)20(25)26/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyZTROLLJMPCWATI-QGZVFWFLSA-N
XLogP3.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205329
1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine-3-carbonitrile
CID 72939176
[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 97284622
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981
(1-ethyl-3-methylpyrazol-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 19575922
4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97193909
4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97205451
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611
(3-methyl-1-propylpyrazol-4-yl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 70752342
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
[(3R)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 124978147
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid (CID 97205330) is 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid is CCCn1cc(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c(C)n1.
What is the InChIKey of 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is ZTROLLJMPCWATI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-10-23-13-18(14(2)21-23)19(24)22-11-4-5-17(12-22)15-6-8-16(9-7-15)20(25)26/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid?
4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 355.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97205330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).