5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile

C26H23N7O4 — CID 23792988

IUPAC5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3ccc(C)cc3)c3oc(C)nc32)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C26H23N7O4/c1-15-4-7-19(8-5-15)32-25(28)21(11-27)23(24-26(32)37-16(2)30-24)17-6-9-22(36-3)18(10-17)13-31-14-20(12-29-31)33(34)35/h4-10,12,14,23H,13,28H2,1-3H3
InChIKeyFTHNFQOCHGVXGY-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.43
Rot. Bonds6

About 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile

5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 23792988) has the molecular formula C26H23N7O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
PubChem CID23792988
Molecular FormulaC26H23N7O4
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC Name5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3ccc(C)cc3)c3oc(C)nc32)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C26H23N7O4/c1-15-4-7-19(8-5-15)32-25(28)21(11-27)23(24-26(32)37-16(2)30-24)17-6-9-22(36-3)18(10-17)13-31-14-20(12-29-31)33(34)35/h4-10,12,14,23H,13,28H2,1-3H3
InChIKeyFTHNFQOCHGVXGY-UHFFFAOYSA-N
XLogP4.43
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391206
(4R)-2-amino-1-(4-bromo-2-methylphenyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40738231
3-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481365
(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 6157602
3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 2888463
(2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1367226
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19556822
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
(2R)-3-(4-chlorophenyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 40785180
(2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1131653
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1007953

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (CID 23792988) is 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is COc1ccc(C2C(C#N)=C(N)N(c3ccc(C)cc3)c3oc(C)nc32)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The InChIKey is FTHNFQOCHGVXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4/c1-15-4-7-19(8-5-15)32-25(28)21(11-27)23(24-26(32)37-16(2)30-24)17-6-9-22(36-3)18(10-17)13-31-14-20(12-29-31)33(34)35/h4-10,12,14,23H,13,28H2,1-3H3.
What are the key properties of 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 497.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 23792988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).