5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine

C25H31N7O — CID 118594494

IUPAC5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine
SMILESCCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3c2nnc3-c2ccc(OC)cc2)c(C)n1
InChIInChI=1S/C25H31N7O/c1-8-31(9-2)20-15-14-19(16(3)26-20)27-21-22(25(4,5)6)30-32-23(28-29-24(21)32)17-10-12-18(33-7)13-11-17/h10-15H,8-9H2,1-7H3/b27-21-
InChIKeyVTVQZTOSGMXFTC-MEFGMAGPSA-N
MW445.57 g/mol
LogP4.89
Rot. Bonds6

About 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine

5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine (PubChem CID 118594494) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine
PubChem CID118594494
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine
SMILESCCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3c2nnc3-c2ccc(OC)cc2)c(C)n1
InChIInChI=1S/C25H31N7O/c1-8-31(9-2)20-15-14-19(16(3)26-20)27-21-22(25(4,5)6)30-32-23(28-29-24(21)32)17-10-12-18(33-7)13-11-17/h10-15H,8-9H2,1-7H3/b27-21-
InChIKeyVTVQZTOSGMXFTC-MEFGMAGPSA-N
XLogP4.89
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine?
The IUPAC name of 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine (CID 118594494) is 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine.
What is the SMILES notation for 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine?
The canonical SMILES for 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine is CCN(CC)c1ccc(/N=C2/C(C(C)(C)C)=Nn3c2nnc3-c2ccc(OC)cc2)c(C)n1.
What is the InChIKey of 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine?
The InChIKey is VTVQZTOSGMXFTC-MEFGMAGPSA-N. The full InChI is InChI=1S/C25H31N7O/c1-8-31(9-2)20-15-14-19(16(3)26-20)27-21-22(25(4,5)6)30-32-23(28-29-24(21)32)17-10-12-18(33-7)13-11-17/h10-15H,8-9H2,1-7H3/b27-21-.
What are the key properties of 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine?
5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine has a molecular weight of 445.57 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-tert-butyl-3-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-N,N-diethyl-6-methylpyridin-2-amine is sourced from PubChem (CID 118594494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).