6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide

C14H15ClN6O6 — CID 175624791

IUPAC6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide
SMILESCOc1c(Nc2cc(Cl)nnc2C(=O)NC(O)(O)O)cccc1C(N)=NO
InChIInChI=1S/C14H15ClN6O6/c1-27-11-6(12(16)21-26)3-2-4-7(11)17-8-5-9(15)19-20-10(8)13(22)18-14(23,24)25/h2-5,23-26H,1H3,(H2,16,21)(H,17,19)(H,18,22)
InChIKeyBXWNPMZVHSBPNR-UHFFFAOYSA-N
MW398.76 g/mol
LogP-0.71
Rot. Bonds6

About 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide

6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide (PubChem CID 175624791) has the molecular formula C14H15ClN6O6 and a molecular weight of 398.76 g/mol. Its IUPAC name is 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide
PubChem CID175624791
Molecular FormulaC14H15ClN6O6
Molecular Weight398.76 g/mol
Exact Mass398.07
IUPAC Name6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide
SMILESCOc1c(Nc2cc(Cl)nnc2C(=O)NC(O)(O)O)cccc1C(N)=NO
InChIInChI=1S/C14H15ClN6O6/c1-27-11-6(12(16)21-26)3-2-4-7(11)17-8-5-9(15)19-20-10(8)13(22)18-14(23,24)25/h2-5,23-26H,1H3,(H2,16,21)(H,17,19)(H,18,22)
InChIKeyBXWNPMZVHSBPNR-UHFFFAOYSA-N
XLogP-0.71
TPSA195.44 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.76
LogP ≤ 5-0.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[2-methoxy-3-(1-propan-2-yltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 118462873
6-chloro-4-[3-(hydrazinecarbonyl)-2-methoxyanilino]-N-methylpyridine-3-carboxamide;ethane
CID 144625234
6-chloro-4-[2-methoxy-3-(1-methylimidazo[2,1-e]pyrazol-6-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170781741
N'-hydroxy-2-methoxy-3-nitrobenzenecarboximidamide
CID 134574788
N'-hydroxy-2-methoxy-3-methylbenzenecarboximidamide
CID 88561585
tert-butyl N-[2-[3-[3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]ethyl]carbamate
CID 169087140
4-[3-[[4-(cyclopentanecarbonylamino)phenyl]carbamoyl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 171347552
3-[[2-chloro-5-(trideuteriomethylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoic acid
CID 170556958
6-chloro-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide;4,6-dichloro-N-methylpyridazine-3-carboxamide;2-methoxy-3-(2-methyltriazol-4-yl)aniline
CID 167636599
6-chloro-4-[3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 170439699
tert-butyl N-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-2-methoxybenzoyl]amino]carbamate
CID 90135042
4-[2-methoxy-3-(2-methoxyethylcarbamoyl)anilino]-N-methyl-6-(pyridin-2-ylamino)pyridazine-3-carboxamide
CID 123427816

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide (CID 175624791) is 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide is COc1c(Nc2cc(Cl)nnc2C(=O)NC(O)(O)O)cccc1C(N)=NO.
What is the InChIKey of 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?
The InChIKey is BXWNPMZVHSBPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O6/c1-27-11-6(12(16)21-26)3-2-4-7(11)17-8-5-9(15)19-20-10(8)13(22)18-14(23,24)25/h2-5,23-26H,1H3,(H2,16,21)(H,17,19)(H,18,22).
What are the key properties of 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide?
6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide has a molecular weight of 398.76 g/mol, XLogP of -0.71, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3-(N'-hydroxycarbamimidoyl)-2-methoxyanilino]-N-(trihydroxymethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 175624791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).