2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

C26H25N5O — CID 45482631

IUPAC2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1
InChIInChI=1S/C26H25N5O/c1-18-13-21(15-23(14-18)32-4)26-24(17-29-31(26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3/h5-9,11,13-17H,12H2,1-4H3
InChIKeyLQXHQWYAQMLDIA-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.19
Rot. Bonds6

About 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 45482631) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID45482631
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1
InChIInChI=1S/C26H25N5O/c1-18-13-21(15-23(14-18)32-4)26-24(17-29-31(26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3/h5-9,11,13-17H,12H2,1-4H3
InChIKeyLQXHQWYAQMLDIA-UHFFFAOYSA-N
XLogP5.19
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 45482631) is 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1.
What is the InChIKey of 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is LQXHQWYAQMLDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-18-13-21(15-23(14-18)32-4)26-24(17-29-31(26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3/h5-9,11,13-17H,12H2,1-4H3.
What are the key properties of 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 423.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 45482631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).