1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile

C26H25N7O2S — CID 143927348

IUPAC1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile
SMILESCOc1ccc(NCc2cc3ccccc3c(N)c2O)cc1.Cc1nn(-c2nccs2)c(N)c1C#N
InChIInChI=1S/C18H18N2O2.C8H7N5S/c1-22-15-8-6-14(7-9-15)20-11-13-10-12-4-2-3-5-16(12)17(19)18(13)21;1-5-6(4-9)7(10)13(12-5)8-11-2-3-14-8/h2-10,20-21H,11,19H2,1H3;2-3H,10H2,1H3
InChIKeyFLAUJMKYUJVWOP-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.84
Rot. Bonds5

About 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile

1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile (PubChem CID 143927348) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile
PubChem CID143927348
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile
SMILESCOc1ccc(NCc2cc3ccccc3c(N)c2O)cc1.Cc1nn(-c2nccs2)c(N)c1C#N
InChIInChI=1S/C18H18N2O2.C8H7N5S/c1-22-15-8-6-14(7-9-15)20-11-13-10-12-4-2-3-5-16(12)17(19)18(13)21;1-5-6(4-9)7(10)13(12-5)8-11-2-3-14-8/h2-10,20-21H,11,19H2,1H3;2-3H,10H2,1H3
InChIKeyFLAUJMKYUJVWOP-UHFFFAOYSA-N
XLogP4.84
TPSA148.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile (CID 143927348) is 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile is COc1ccc(NCc2cc3ccccc3c(N)c2O)cc1.Cc1nn(-c2nccs2)c(N)c1C#N.
What is the InChIKey of 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile?
The InChIKey is FLAUJMKYUJVWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.C8H7N5S/c1-22-15-8-6-14(7-9-15)20-11-13-10-12-4-2-3-5-16(12)17(19)18(13)21;1-5-6(4-9)7(10)13(12-5)8-11-2-3-14-8/h2-10,20-21H,11,19H2,1H3;2-3H,10H2,1H3.
What are the key properties of 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile?
1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile has a molecular weight of 499.60 g/mol, XLogP of 4.84, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-methoxyanilino)methyl]naphthalen-2-ol;5-amino-3-methyl-1-(1,3-thiazol-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 143927348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).