5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

C18H22N4O3 — CID 91837678

IUPAC5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCCC(C(=O)Nc1ccc(C)cc1)N1CCc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C18H22N4O3/c1-3-15(17(23)19-12-6-4-11(2)5-7-12)22-9-8-14-13(10-22)16(18(24)25)21-20-14/h4-7,15H,3,8-10H2,1-2H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyMPABUNYUJFWAQI-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.19
Rot. Bonds5

About 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 91837678) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID91837678
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCCC(C(=O)Nc1ccc(C)cc1)N1CCc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C18H22N4O3/c1-3-15(17(23)19-12-6-4-11(2)5-7-12)22-9-8-14-13(10-22)16(18(24)25)21-20-14/h4-7,15H,3,8-10H2,1-2H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyMPABUNYUJFWAQI-UHFFFAOYSA-N
XLogP2.19
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 46318260
(2R)-N-(4-methylphenyl)-2-(3-pyridin-2-ylazetidin-1-yl)butanamide
CID 125170145
1-[3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 46075201
5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 118777844
(2R)-N-ethyl-2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 95194367
2-(2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)butanamide
CID 154748110
1-[3-(4-ethylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylphenyl)ethanone
CID 46076021
(2S)-N-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]butanamide
CID 28622867
N-[(4-acetamidophenyl)methyl]-2-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)acetamide
CID 91839582
methyl 4-[2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanoylamino]benzoate
CID 43883154
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 127043032
2-ethyl-N-[4-[(4-methylphenyl)methylamino]phenyl]butanamide
CID 112982147

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 91837678) is 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is CCC(C(=O)Nc1ccc(C)cc1)N1CCc2[nH]nc(C(=O)O)c2C1.
What is the InChIKey of 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is MPABUNYUJFWAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-15(17(23)19-12-6-4-11(2)5-7-12)22-9-8-14-13(10-22)16(18(24)25)21-20-14/h4-7,15H,3,8-10H2,1-2H3,(H,19,23)(H,20,21)(H,24,25).
What are the key properties of 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylanilino)-1-oxobutan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 91837678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).