3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid

C20H25N3O3 — CID 72873518

IUPAC3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C)n(CCC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)n1
InChIInChI=1S/C20H25N3O3/c1-14-11-15(2)23(21-14)10-8-19(24)22-9-4-7-18(13-22)16-5-3-6-17(12-16)20(25)26/h3,5-6,11-12,18H,4,7-10,13H2,1-2H3,(H,25,26)
InChIKeyUPGSUKMUOVLCDV-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.99
Rot. Bonds5

About 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid

3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid (PubChem CID 72873518) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
PubChem CID72873518
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C)n(CCC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)n1
InChIInChI=1S/C20H25N3O3/c1-14-11-15(2)23(21-14)10-8-19(24)22-9-4-7-18(13-22)16-5-3-6-17(12-16)20(25)26/h3,5-6,11-12,18H,4,7-10,13H2,1-2H3,(H,25,26)
InChIKeyUPGSUKMUOVLCDV-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 97205647
1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102602842
3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid
CID 97196298
3-(3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxycyclopropyl)piperidin-1-yl]propan-1-one
CID 138381261
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
1-[3-(3-methylphenyl)piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 70772514
3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
CID 125167184
3-[(3R)-1-[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl]piperidin-3-yl]benzoic acid
CID 97202777
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 97190325
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid (CID 72873518) is 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid is Cc1cc(C)n(CCC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)n1.
What is the InChIKey of 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid?
The InChIKey is UPGSUKMUOVLCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-11-15(2)23(21-14)10-8-19(24)22-9-4-7-18(13-22)16-5-3-6-17(12-16)20(25)26/h3,5-6,11-12,18H,4,7-10,13H2,1-2H3,(H,25,26).
What are the key properties of 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid?
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72873518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).