1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid

C22H25N5O5 — CID 123482889

IUPAC1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(-n3ncc(C(=O)O)c3C)nn2)cc1
InChIInChI=1S/C22H25N5O5/c1-14-17(20(28)29)12-23-27(14)19-11-10-18(24-25-19)26(21(30)32-22(2,3)4)13-15-6-8-16(31-5)9-7-15/h6-12H,13H2,1-5H3,(H,28,29)
InChIKeyVYUYTKBIVPLHSQ-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.62
Rot. Bonds6

About 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid

1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 123482889) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid
PubChem CID123482889
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(-n3ncc(C(=O)O)c3C)nn2)cc1
InChIInChI=1S/C22H25N5O5/c1-14-17(20(28)29)12-23-27(14)19-11-10-18(24-25-19)26(21(30)32-22(2,3)4)13-15-6-8-16(31-5)9-7-15/h6-12H,13H2,1-5H3,(H,28,29)
InChIKeyVYUYTKBIVPLHSQ-UHFFFAOYSA-N
XLogP3.62
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
ethyl 1-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 141302909
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 142386673
tert-butyl N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)carbamate
CID 53414297
3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
CID 164888535
4-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 81229074
6-[(4-methoxyphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129284478
tert-butyl N-[(4-methoxyphenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]carbamate
CID 167421339
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 142386712

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid (CID 123482889) is 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid is COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(-n3ncc(C(=O)O)c3C)nn2)cc1.
What is the InChIKey of 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is VYUYTKBIVPLHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-14-17(20(28)29)12-23-27(14)19-11-10-18(24-25-19)26(21(30)32-22(2,3)4)13-15-6-8-16(31-5)9-7-15/h6-12H,13H2,1-5H3,(H,28,29).
What are the key properties of 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid?
1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 123482889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).