N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine

C13H18N7+ — CID 71710920

IUPACN',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1cc[n+]2[nH]cc(-c3cn[nH]c3)c2n1
InChIInChI=1S/C13H17N7/c1-19(2)6-4-14-12-3-5-20-13(18-12)11(9-17-20)10-7-15-16-8-10/h3,5,7-9H,4,6H2,1-2H3,(H2,14,15,16,17,18)/p+1
InChIKeyNWLNRACBXPIOCS-UHFFFAOYSA-O
MW272.34 g/mol
LogP0.51
Rot. Bonds5

About N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine (PubChem CID 71710920) has the molecular formula C13H18N7+ and a molecular weight of 272.34 g/mol. Its IUPAC name is N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine
PubChem CID71710920
Molecular FormulaC13H18N7+
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC NameN',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1cc[n+]2[nH]cc(-c3cn[nH]c3)c2n1
InChIInChI=1S/C13H17N7/c1-19(2)6-4-14-12-3-5-20-13(18-12)11(9-17-20)10-7-15-16-8-10/h3,5,7-9H,4,6H2,1-2H3,(H2,14,15,16,17,18)/p+1
InChIKeyNWLNRACBXPIOCS-UHFFFAOYSA-O
XLogP0.51
TPSA76.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine (CID 71710920) is N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine is CN(C)CCNc1cc[n+]2[nH]cc(-c3cn[nH]c3)c2n1.
What is the InChIKey of N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine?
The InChIKey is NWLNRACBXPIOCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N7/c1-19(2)6-4-14-12-3-5-20-13(18-12)11(9-17-20)10-7-15-16-8-10/h3,5,7-9H,4,6H2,1-2H3,(H2,14,15,16,17,18)/p+1.
What are the key properties of N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine has a molecular weight of 272.34 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 71710920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).