5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen

C23H26N6 — CID 164587020

IUPAC5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
SMILES[H]/N=C/c1ccc(NC2CCCc3c2ccc(C#N)c3C)cc1Nc1cnn(C)c1.[H][H]
InChIInChI=1S/C23H24N6.H2/c1-15-16(11-24)7-9-21-20(15)4-3-5-22(21)27-18-8-6-17(12-25)23(10-18)28-19-13-26-29(2)14-19;/h6-10,12-14,22,25,27-28H,3-5H2,1-2H3;1H/b25-12+;
InChIKeyDHFNWAQISGGDDW-CYUVEUGNSA-N
MW386.50 g/mol
LogP5.08
Rot. Bonds5

About 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen

5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen (PubChem CID 164587020) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
PubChem CID164587020
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
SMILES[H]/N=C/c1ccc(NC2CCCc3c2ccc(C#N)c3C)cc1Nc1cnn(C)c1.[H][H]
InChIInChI=1S/C23H24N6.H2/c1-15-16(11-24)7-9-21-20(15)4-3-5-22(21)27-18-8-6-17(12-25)23(10-18)28-19-13-26-29(2)14-19;/h6-10,12-14,22,25,27-28H,3-5H2,1-2H3;1H/b25-12+;
InChIKeyDHFNWAQISGGDDW-CYUVEUGNSA-N
XLogP5.08
TPSA89.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-methyl-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
CID 164586997
2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 164587103
(5S)-1-fluoro-5-[4-methanimidoyl-2-methyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5R)-1-fluoro-5-[5-methyl-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164587075
5-cyano-N-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164587379
1-methoxy-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164587440
5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164586613
(1R)-1-[(3-iodo-2H-indazol-5-yl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 166728049
5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164587167
(5S)-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-1-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164586702
N-(5-bromo-2-methanimidoylphenyl)-1-cyclopropylpyrazol-4-amine
CID 164586611
5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
CID 82708654
2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60968717

Frequently Asked Questions

What is the IUPAC name of 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen?
The IUPAC name of 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen (CID 164587020) is 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen.
What is the SMILES notation for 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen?
The canonical SMILES for 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen is [H]/N=C/c1ccc(NC2CCCc3c2ccc(C#N)c3C)cc1Nc1cnn(C)c1.[H][H].
What is the InChIKey of 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen?
The InChIKey is DHFNWAQISGGDDW-CYUVEUGNSA-N. The full InChI is InChI=1S/C23H24N6.H2/c1-15-16(11-24)7-9-21-20(15)4-3-5-22(21)27-18-8-6-17(12-25)23(10-18)28-19-13-26-29(2)14-19;/h6-10,12-14,22,25,27-28H,3-5H2,1-2H3;1H/b25-12+;.
What are the key properties of 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen?
5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen has a molecular weight of 386.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen is sourced from PubChem (CID 164587020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).