6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid

C19H17N7O4 — CID 163765686

IUPAC6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid
SMILESCOc1c(Nc2cc(NC(=O)C3C=C3)nnc2C(=O)O)cccc1-c1ncn(C)n1
InChIInChI=1S/C19H17N7O4/c1-26-9-20-17(25-26)11-4-3-5-12(16(11)30-2)21-13-8-14(22-18(27)10-6-7-10)23-24-15(13)19(28)29/h3-10H,1-2H3,(H,28,29)(H2,21,22,23,27)
InChIKeyMCBNOFQCZAUCOH-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.85
Rot. Bonds7

About 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid

6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid (PubChem CID 163765686) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid
PubChem CID163765686
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid
SMILESCOc1c(Nc2cc(NC(=O)C3C=C3)nnc2C(=O)O)cccc1-c1ncn(C)n1
InChIInChI=1S/C19H17N7O4/c1-26-9-20-17(25-26)11-4-3-5-12(16(11)30-2)21-13-8-14(22-18(27)10-6-7-10)23-24-15(13)19(28)29/h3-10H,1-2H3,(H,28,29)(H2,21,22,23,27)
InChIKeyMCBNOFQCZAUCOH-UHFFFAOYSA-N
XLogP1.85
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 175512496
6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 166780262
6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739182
6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc
CID 170438089
6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739278
N-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazin-3-yl]cyclopropanecarboxamide
CID 154663016
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc
CID 175512483
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide
CID 154666277
6-[(5-acetyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 175179670
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
6-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide;methane
CID 163894422

Frequently Asked Questions

What is the IUPAC name of 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid (CID 163765686) is 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid is COc1c(Nc2cc(NC(=O)C3C=C3)nnc2C(=O)O)cccc1-c1ncn(C)n1.
What is the InChIKey of 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid?
The InChIKey is MCBNOFQCZAUCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4/c1-26-9-20-17(25-26)11-4-3-5-12(16(11)30-2)21-13-8-14(22-18(27)10-6-7-10)23-24-15(13)19(28)29/h3-10H,1-2H3,(H,28,29)(H2,21,22,23,27).
What are the key properties of 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid?
6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid has a molecular weight of 407.39 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 163765686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).