2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid

C24H33N3O3 — CID 132941428

IUPAC2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid
SMILESCCCCCCC(=O)N1CCc2c(c(-c3ccc(C(C)(C)C(=O)O)cc3)nn2C)C1
InChIInChI=1S/C24H33N3O3/c1-5-6-7-8-9-21(28)27-15-14-20-19(16-27)22(25-26(20)4)17-10-12-18(13-11-17)24(2,3)23(29)30/h10-13H,5-9,14-16H2,1-4H3,(H,29,30)
InChIKeyXFBAMRWEUKVTJU-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.30
Rot. Bonds8

About 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid

2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid (PubChem CID 132941428) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid
PubChem CID132941428
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid
SMILESCCCCCCC(=O)N1CCc2c(c(-c3ccc(C(C)(C)C(=O)O)cc3)nn2C)C1
InChIInChI=1S/C24H33N3O3/c1-5-6-7-8-9-21(28)27-15-14-20-19(16-27)22(25-26(20)4)17-10-12-18(13-11-17)24(2,3)23(29)30/h10-13H,5-9,14-16H2,1-4H3,(H,29,30)
InChIKeyXFBAMRWEUKVTJU-UHFFFAOYSA-N
XLogP4.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4,5-Triphenyl-1H-pyrazole-1-nonanoic acid
CID 131814
3,4,5-triphenyl-1H-pyrazole-1-decanoic acid
CID 15725726
2-[1-[[4-[(4-Tert-butylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071662
2-[1-[[4-[(4,4-Dimethylcyclohexyl)carbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071722
3-[5-(4-Tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 94772014
9-(3,5-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 15725728
9-(4-Ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid
CID 15725730
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
3-{5-[(4-Isopropylphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
CID 56899900
1-isobutyl-5-(3-phenylbutanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56711135
4-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}benzoic acid
CID 72940738

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid (CID 132941428) is 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid is CCCCCCC(=O)N1CCc2c(c(-c3ccc(C(C)(C)C(=O)O)cc3)nn2C)C1.
What is the InChIKey of 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is XFBAMRWEUKVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-5-6-7-8-9-21(28)27-15-14-20-19(16-27)22(25-26(20)4)17-10-12-18(13-11-17)24(2,3)23(29)30/h10-13H,5-9,14-16H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid?
2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 411.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-heptanoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 132941428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).