[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium

C24H25N6O2+ — CID 123729829

IUPAC[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium
SMILESCc1cc(C#N)ccc1-c1c[nH]n(-c2ccc(C(=O)N3CCC(C=[N+](C)C)C3)cn2)c1=O
InChIInChI=1S/C24H24N6O2/c1-16-10-17(11-25)4-6-20(16)21-13-27-30(24(21)32)22-7-5-19(12-26-22)23(31)29-9-8-18(15-29)14-28(2)3/h4-7,10,12-14,18H,8-9,15H2,1-3H3/p+1
InChIKeyWZDOUEGLIVWPKF-UHFFFAOYSA-O
MW429.50 g/mol
LogP2.21
Rot. Bonds4

About [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium

[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium (PubChem CID 123729829) has the molecular formula C24H25N6O2+ and a molecular weight of 429.50 g/mol. Its IUPAC name is [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium.

Molecular Properties

Compound Name[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium
PubChem CID123729829
Molecular FormulaC24H25N6O2+
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium
SMILESCc1cc(C#N)ccc1-c1c[nH]n(-c2ccc(C(=O)N3CCC(C=[N+](C)C)C3)cn2)c1=O
InChIInChI=1S/C24H24N6O2/c1-16-10-17(11-25)4-6-20(16)21-13-27-30(24(21)32)22-7-5-19(12-26-22)23(31)29-9-8-18(15-29)14-28(2)3/h4-7,10,12-14,18H,8-9,15H2,1-3H3/p+1
InChIKeyWZDOUEGLIVWPKF-UHFFFAOYSA-O
XLogP2.21
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium?
The IUPAC name of [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium (CID 123729829) is [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium.
What is the SMILES notation for [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium?
The canonical SMILES for [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium is Cc1cc(C#N)ccc1-c1c[nH]n(-c2ccc(C(=O)N3CCC(C=[N+](C)C)C3)cn2)c1=O.
What is the InChIKey of [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium?
The InChIKey is WZDOUEGLIVWPKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N6O2/c1-16-10-17(11-25)4-6-20(16)21-13-27-30(24(21)32)22-7-5-19(12-26-22)23(31)29-9-8-18(15-29)14-28(2)3/h4-7,10,12-14,18H,8-9,15H2,1-3H3/p+1.
What are the key properties of [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium?
[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium has a molecular weight of 429.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium is sourced from PubChem (CID 123729829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).