3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate

C51H58ClN7O10 — CID 159688997

IUPAC3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate
SMILESCOC(=O)Cl.COC(=O)N1CCC(COc2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.O=C(O)c1cc(OCC2CCCCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C25H28N4O5.C24H27N3O3.C2H3ClO2/c1-33-25(32)28-12-10-16(11-13-28)15-34-20-14-19(24(30)31)26-23-21(20)22(17-6-5-7-17)27-29(23)18-8-3-2-4-9-18;28-24(29)19-14-20(30-15-16-8-3-1-4-9-16)21-22(17-10-7-11-17)26-27(23(21)25-19)18-12-5-2-6-13-18;1-5-2(3)4/h2-4,8-9,14,16-17H,5-7,10-13,15H2,1H3,(H,30,31);2,5-6,12-14,16-17H,1,3-4,7-11,15H2,(H,28,29);1H3
InChIKeyMWEAGJRCZMIWOA-UHFFFAOYSA-N
MW964.52 g/mol
LogP10.58
Rot. Bonds12

About 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate

3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate (PubChem CID 159688997) has the molecular formula C51H58ClN7O10 and a molecular weight of 964.52 g/mol. Its IUPAC name is 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate.

Molecular Properties

Compound Name3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate
PubChem CID159688997
Molecular FormulaC51H58ClN7O10
Molecular Weight964.52 g/mol
Exact Mass963.39
IUPAC Name3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate
SMILESCOC(=O)Cl.COC(=O)N1CCC(COc2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.O=C(O)c1cc(OCC2CCCCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C25H28N4O5.C24H27N3O3.C2H3ClO2/c1-33-25(32)28-12-10-16(11-13-28)15-34-20-14-19(24(30)31)26-23-21(20)22(17-6-5-7-17)27-29(23)18-8-3-2-4-9-18;28-24(29)19-14-20(30-15-16-8-3-1-4-9-16)21-22(17-10-7-11-17)26-27(23(21)25-19)18-12-5-2-6-13-18;1-5-2(3)4/h2-4,8-9,14,16-17H,5-7,10-13,15H2,1H3,(H,30,31);2,5-6,12-14,16-17H,1,3-4,7-11,15H2,(H,28,29);1H3
InChIKeyMWEAGJRCZMIWOA-UHFFFAOYSA-N
XLogP10.58
TPSA210.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.52
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate with MolForge

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Related Compounds

3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743204
N-tert-butylsulfonyl-3-cyclobutyl-4-(oxan-4-ylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742680
benzyl 4-[2-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]sulfonylpiperidine-1-carboxylate
CID 146587257
3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743375
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
3-cyclobutyl-4-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743605
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231
methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741740
3-cyclobutyl-N-[methyl(propyl)sulfamoyl]-4-(oxan-4-ylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741465
3-cyclobutyl-4-(oxan-4-ylmethoxy)-1-phenyl-N-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742381
3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742201

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate?
The IUPAC name of 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate (CID 159688997) is 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate.
What is the SMILES notation for 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate?
The canonical SMILES for 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate is COC(=O)Cl.COC(=O)N1CCC(COc2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.O=C(O)c1cc(OCC2CCCCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate?
The InChIKey is MWEAGJRCZMIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5.C24H27N3O3.C2H3ClO2/c1-33-25(32)28-12-10-16(11-13-28)15-34-20-14-19(24(30)31)26-23-21(20)22(17-6-5-7-17)27-29(23)18-8-3-2-4-9-18;28-24(29)19-14-20(30-15-16-8-3-1-4-9-16)21-22(17-10-7-11-17)26-27(23(21)25-19)18-12-5-2-6-13-18;1-5-2(3)4/h2-4,8-9,14,16-17H,5-7,10-13,15H2,1H3,(H,30,31);2,5-6,12-14,16-17H,1,3-4,7-11,15H2,(H,28,29);1H3.
What are the key properties of 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate?
3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate has a molecular weight of 964.52 g/mol, XLogP of 10.58, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate is sourced from PubChem (CID 159688997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).