3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine

C39H47N5O7S2 — CID 172754972

IUPAC3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCCOCc1cc(Cn2nc(-c3ccccc3)c3c(C)nc(CC)cc32)ccc1-c1cc(C)sc1S(=O)(=O)O.COCCOCNc1noc(C)c1C
InChIInChI=1S/C30H31N3O4S2.C9H16N2O3/c1-5-24-16-27-28(20(4)31-24)29(22-10-8-7-9-11-22)32-33(27)17-21-12-13-25(23(15-21)18-37-6-2)26-14-19(3)38-30(26)39(34,35)36;1-7-8(2)14-11-9(7)10-6-13-5-4-12-3/h7-16H,5-6,17-18H2,1-4H3,(H,34,35,36);4-6H2,1-3H3,(H,10,11)
InChIKeyKWXJLFMFQBTTRO-UHFFFAOYSA-N
MW761.97 g/mol
LogP8.16
Rot. Bonds15

About 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine

3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine (PubChem CID 172754972) has the molecular formula C39H47N5O7S2 and a molecular weight of 761.97 g/mol. Its IUPAC name is 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine
PubChem CID172754972
Molecular FormulaC39H47N5O7S2
Molecular Weight761.97 g/mol
Exact Mass761.29
IUPAC Name3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCCOCc1cc(Cn2nc(-c3ccccc3)c3c(C)nc(CC)cc32)ccc1-c1cc(C)sc1S(=O)(=O)O.COCCOCNc1noc(C)c1C
InChIInChI=1S/C30H31N3O4S2.C9H16N2O3/c1-5-24-16-27-28(20(4)31-24)29(22-10-8-7-9-11-22)32-33(27)17-21-12-13-25(23(15-21)18-37-6-2)26-14-19(3)38-30(26)39(34,35)36;1-7-8(2)14-11-9(7)10-6-13-5-4-12-3/h7-16H,5-6,17-18H2,1-4H3,(H,34,35,36);4-6H2,1-3H3,(H,10,11)
InChIKeyKWXJLFMFQBTTRO-UHFFFAOYSA-N
XLogP8.16
TPSA150.83 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.97
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine with MolForge

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Related Compounds

N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
CID 59145800
3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid
CID 57476492
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide
CID 25051486
3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
CID 86637982
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide
CID 25049853
1-benzyl-6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridine
CID 141188146
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(2-hydroxyethyl)-4-[[3-methyl-6-[(4-methylphenyl)methyl]-4-(5-methylthiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]methyl]phenyl]-5-methylthiophene-2-sulfonamide
CID 25050325
3-[4-[[6-(cyclopropylmethyl)-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl]methyl]-2-propylphenyl]-N-(5-ethyl-4-methyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
CID 25050175
2-[4-[[(4S)-2-butyl-4-ethyl-4-(2-methoxyethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170416591
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 44554815
2-[4-[[2-(cyclobutylmethyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414760
2-[4-[(4-chloro-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44556144

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine?
The IUPAC name of 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine (CID 172754972) is 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine.
What is the SMILES notation for 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine?
The canonical SMILES for 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine is CCOCc1cc(Cn2nc(-c3ccccc3)c3c(C)nc(CC)cc32)ccc1-c1cc(C)sc1S(=O)(=O)O.COCCOCNc1noc(C)c1C.
What is the InChIKey of 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine?
The InChIKey is KWXJLFMFQBTTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S2.C9H16N2O3/c1-5-24-16-27-28(20(4)31-24)29(22-10-8-7-9-11-22)32-33(27)17-21-12-13-25(23(15-21)18-37-6-2)26-14-19(3)38-30(26)39(34,35)36;1-7-8(2)14-11-9(7)10-6-13-5-4-12-3/h7-16H,5-6,17-18H2,1-4H3,(H,34,35,36);4-6H2,1-3H3,(H,10,11).
What are the key properties of 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine?
3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine has a molecular weight of 761.97 g/mol, XLogP of 8.16, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine is sourced from PubChem (CID 172754972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).