5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C22H20ClN5O — CID 164586613

IUPAC5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES[H]/N=C/c1cc(Cl)c(OC2CCCc3cc(C#N)ccc32)cc1Nc1cnn(C)c1
InChIInChI=1S/C22H20ClN5O/c1-28-13-17(12-26-28)27-20-9-22(19(23)8-16(20)11-25)29-21-4-2-3-15-7-14(10-24)5-6-18(15)21/h5-9,11-13,21,25,27H,2-4H2,1H3/b25-11+
InChIKeyRYXISLBSFMQISA-OPEKNORGSA-N
MW405.89 g/mol
LogP5.14
Rot. Bonds5

About 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 164586613) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID164586613
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES[H]/N=C/c1cc(Cl)c(OC2CCCc3cc(C#N)ccc32)cc1Nc1cnn(C)c1
InChIInChI=1S/C22H20ClN5O/c1-28-13-17(12-26-28)27-20-9-22(19(23)8-16(20)11-25)29-21-4-2-3-15-7-14(10-24)5-6-18(15)21/h5-9,11-13,21,25,27H,2-4H2,1H3/b25-11+
InChIKeyRYXISLBSFMQISA-OPEKNORGSA-N
XLogP5.14
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.14
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-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 164586613) is 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is [H]/N=C/c1cc(Cl)c(OC2CCCc3cc(C#N)ccc32)cc1Nc1cnn(C)c1.
What is the InChIKey of 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is RYXISLBSFMQISA-OPEKNORGSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-28-13-17(12-26-28)27-20-9-22(19(23)8-16(20)11-25)29-21-4-2-3-15-7-14(10-24)5-6-18(15)21/h5-9,11-13,21,25,27H,2-4H2,1H3/b25-11+.
What are the key properties of 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 405.89 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-methanimidoyl-5-[(1-methylpyrazol-4-yl)amino]phenoxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 164586613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).