5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C23H23N5O — CID 164587167

IUPAC5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES[H]/N=C/c1ccc(OC2CCCc3cc(C#N)ccc32)cc1Nc1cnn(CC)c1
InChIInChI=1S/C23H23N5O/c1-2-28-15-19(14-26-28)27-22-11-20(8-7-18(22)13-25)29-23-5-3-4-17-10-16(12-24)6-9-21(17)23/h6-11,13-15,23,25,27H,2-5H2,1H3/b25-13+
InChIKeyMGXGJNIFTPWGGX-DHRITJCHSA-N
MW385.47 g/mol
LogP4.97
Rot. Bonds6

About 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 164587167) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID164587167
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES[H]/N=C/c1ccc(OC2CCCc3cc(C#N)ccc32)cc1Nc1cnn(CC)c1
InChIInChI=1S/C23H23N5O/c1-2-28-15-19(14-26-28)27-22-11-20(8-7-18(22)13-25)29-23-5-3-4-17-10-16(12-24)6-9-21(17)23/h6-11,13-15,23,25,27H,2-5H2,1H3/b25-13+
InChIKeyMGXGJNIFTPWGGX-DHRITJCHSA-N
XLogP4.97
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 164587167) is 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is [H]/N=C/c1ccc(OC2CCCc3cc(C#N)ccc32)cc1Nc1cnn(CC)c1.
What is the InChIKey of 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is MGXGJNIFTPWGGX-DHRITJCHSA-N. The full InChI is InChI=1S/C23H23N5O/c1-2-28-15-19(14-26-28)27-22-11-20(8-7-18(22)13-25)29-23-5-3-4-17-10-16(12-24)6-9-21(17)23/h6-11,13-15,23,25,27H,2-5H2,1H3/b25-13+.
What are the key properties of 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 385.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-ethylpyrazol-4-yl)amino]-4-methanimidoylphenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 164587167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).