N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C23H20N7O2+ — CID 121238012

IUPACN-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)C3=c4nccc[n+]4=NC3)n(-c3ccc(C)cc3)n2)cn1
InChIInChI=1S/C23H19N7O2/c1-15-4-7-17(8-5-15)30-20(12-19(28-30)16-6-9-21(32-2)25-13-16)27-23(31)18-14-26-29-11-3-10-24-22(18)29/h3-13H,14H2,1-2H3/p+1
InChIKeyQVRTZZCFTWTOLQ-UHFFFAOYSA-O
MW426.46 g/mol
LogP1.77
Rot. Bonds5

About N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 121238012) has the molecular formula C23H20N7O2+ and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
PubChem CID121238012
Molecular FormulaC23H20N7O2+
Molecular Weight426.46 g/mol
Exact Mass426.17
IUPAC NameN-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)C3=c4nccc[n+]4=NC3)n(-c3ccc(C)cc3)n2)cn1
InChIInChI=1S/C23H19N7O2/c1-15-4-7-17(8-5-15)30-20(12-19(28-30)16-6-9-21(32-2)25-13-16)27-23(31)18-14-26-29-11-3-10-24-22(18)29/h3-13H,14H2,1-2H3/p+1
InChIKeyQVRTZZCFTWTOLQ-UHFFFAOYSA-O
XLogP1.77
TPSA100.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The IUPAC name of N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 121238012) is N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.
What is the SMILES notation for N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The canonical SMILES for N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is COc1ccc(-c2cc(NC(=O)C3=c4nccc[n+]4=NC3)n(-c3ccc(C)cc3)n2)cn1.
What is the InChIKey of N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The InChIKey is QVRTZZCFTWTOLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N7O2/c1-15-4-7-17(8-5-15)30-20(12-19(28-30)16-6-9-21(32-2)25-13-16)27-23(31)18-14-26-29-11-3-10-24-22(18)29/h3-13H,14H2,1-2H3/p+1.
What are the key properties of N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]-2H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 121238012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).