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

C25H23N5O — CID 45483027

IUPAC2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(N(C)C)cc3)c2)c1
InChIInChI=1S/C25H23N5O/c1-17-12-20(14-22(31)13-17)25-23(16-30(28-25)11-9-26)19-8-10-27-24(15-19)18-4-6-21(7-5-18)29(2)3/h4-8,10,12-16,31H,11H2,1-3H3
InChIKeyBHFVDPYYTCWKTB-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.88
Rot. Bonds5

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

2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 45483027) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID45483027
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(N(C)C)cc3)c2)c1
InChIInChI=1S/C25H23N5O/c1-17-12-20(14-22(31)13-17)25-23(16-30(28-25)11-9-26)19-8-10-27-24(15-19)18-4-6-21(7-5-18)29(2)3/h4-8,10,12-16,31H,11H2,1-3H3
InChIKeyBHFVDPYYTCWKTB-UHFFFAOYSA-N
XLogP4.88
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
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]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 45483027) is 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(N(C)C)cc3)c2)c1.
What is the InChIKey of 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is BHFVDPYYTCWKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-17-12-20(14-22(31)13-17)25-23(16-30(28-25)11-9-26)19-8-10-27-24(15-19)18-4-6-21(7-5-18)29(2)3/h4-8,10,12-16,31H,11H2,1-3H3.
What are the key properties of 2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 409.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 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]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 45483027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).