(4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid

C12H16N4O5 — CID 87801441

IUPAC(4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid
SMILESC=CCON[C@H]1CN(C(=O)O)[C@@H](C(=O)O)c2c1cnn2C
InChIInChI=1S/C12H16N4O5/c1-3-4-21-14-8-6-16(12(19)20)10(11(17)18)9-7(8)5-13-15(9)2/h3,5,8,10,14H,1,4,6H2,2H3,(H,17,18)(H,19,20)/t8-,10+/m0/s1
InChIKeyXZFWYUKVHFXSAJ-WCBMZHEXSA-N
MW296.28 g/mol
LogP0.29
Rot. Bonds5

About (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid

(4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid (PubChem CID 87801441) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid.

Molecular Properties

Compound Name(4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid
PubChem CID87801441
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid
SMILESC=CCON[C@H]1CN(C(=O)O)[C@@H](C(=O)O)c2c1cnn2C
InChIInChI=1S/C12H16N4O5/c1-3-4-21-14-8-6-16(12(19)20)10(11(17)18)9-7(8)5-13-15(9)2/h3,5,8,10,14H,1,4,6H2,2H3,(H,17,18)(H,19,20)/t8-,10+/m0/s1
InChIKeyXZFWYUKVHFXSAJ-WCBMZHEXSA-N
XLogP0.29
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 87793713
6-O-tert-butyl 7-O-methyl (7S)-4-(butoxyamino)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylate
CID 90446799
1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 175361043
(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376539
4-hydroxy-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid
CID 69149490
N-cyclopropyl-1-methyl-4-prop-2-enylpyrazole-5-carboxamide
CID 170457707
(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 69109401
4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid
CID 87815053
4-hydroxy-7-methoxycarbonyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 68931570
N-cyclohexyl-1-methyl-4-prop-2-enylpyrazole-5-carboxamide
CID 170457714
(1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
CID 146626466
N-[(4-cyclopropyl-1-methylpyrazol-5-yl)methyl]-2,2-dimethylpropanamide
CID 168788100

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid?
The IUPAC name of (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid (CID 87801441) is (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid.
What is the SMILES notation for (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid?
The canonical SMILES for (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid is C=CCON[C@H]1CN(C(=O)O)[C@@H](C(=O)O)c2c1cnn2C.
What is the InChIKey of (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid?
The InChIKey is XZFWYUKVHFXSAJ-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-3-4-21-14-8-6-16(12(19)20)10(11(17)18)9-7(8)5-13-15(9)2/h3,5,8,10,14H,1,4,6H2,2H3,(H,17,18)(H,19,20)/t8-,10+/m0/s1.
What are the key properties of (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid?
(4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-1-methyl-4-(prop-2-enoxyamino)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6,7-dicarboxylic acid is sourced from PubChem (CID 87801441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).