2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C11H15N3O4 — CID 155341245

IUPAC2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=C(CO)Cn1[nH]c2c(c1=O)CN(C(=O)O)CC2
InChIInChI=1S/C11H15N3O4/c1-7(6-15)4-14-10(16)8-5-13(11(17)18)3-2-9(8)12-14/h12,15H,1-6H2,(H,17,18)
InChIKeyBIZOJYXJDMWJJN-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.24
Rot. Bonds3

About 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155341245) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155341245
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESC=C(CO)Cn1[nH]c2c(c1=O)CN(C(=O)O)CC2
InChIInChI=1S/C11H15N3O4/c1-7(6-15)4-14-10(16)8-5-13(11(17)18)3-2-9(8)12-14/h12,15H,1-6H2,(H,17,18)
InChIKeyBIZOJYXJDMWJJN-UHFFFAOYSA-N
XLogP-0.24
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl)acetic acid
CID 66023180
3-ethylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471672
1-tert-butyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 121435462
3-bromo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 175172820
2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 68725346
tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341727
2-benzyl-5-[(4-methoxyphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53357548
7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylic acid
CID 166721469
3-tert-butyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 141310111
3-oxo-2-pyridin-2-yl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylic acid
CID 175289153
3-amino-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 175056798
3-amino-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylic acid
CID 175025961

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155341245) is 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is C=C(CO)Cn1[nH]c2c(c1=O)CN(C(=O)O)CC2.
What is the InChIKey of 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is BIZOJYXJDMWJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(6-15)4-14-10(16)8-5-13(11(17)18)3-2-9(8)12-14/h12,15H,1-6H2,(H,17,18).
What are the key properties of 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)prop-2-enyl]-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155341245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).