3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium

C17H17N2O+ — CID 102212532

IUPAC3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium
SMILESCc1n[n+](-c2ccccc2)c2oc3c(cc1-2)CCCC3
InChIInChI=1S/C17H17N2O/c1-12-15-11-13-7-5-6-10-16(13)20-17(15)19(18-12)14-8-3-2-4-9-14/h2-4,8-9,11H,5-7,10H2,1H3/q+1
InChIKeyVXDYPAJLZJKWEX-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.24
Rot. Bonds1

About 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium

3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium (PubChem CID 102212532) has the molecular formula C17H17N2O+ and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium.

Molecular Properties

Compound Name3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium
PubChem CID102212532
Molecular FormulaC17H17N2O+
Molecular Weight265.34 g/mol
Exact Mass265.13
IUPAC Name3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium
SMILESCc1n[n+](-c2ccccc2)c2oc3c(cc1-2)CCCC3
InChIInChI=1S/C17H17N2O/c1-12-15-11-13-7-5-6-10-16(13)20-17(15)19(18-12)14-8-3-2-4-9-14/h2-4,8-9,11H,5-7,10H2,1H3/q+1
InChIKeyVXDYPAJLZJKWEX-UHFFFAOYSA-N
XLogP3.24
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium?
The IUPAC name of 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium (CID 102212532) is 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium.
What is the SMILES notation for 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium?
The canonical SMILES for 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium is Cc1n[n+](-c2ccccc2)c2oc3c(cc1-2)CCCC3.
What is the InChIKey of 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium?
The InChIKey is VXDYPAJLZJKWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2O/c1-12-15-11-13-7-5-6-10-16(13)20-17(15)19(18-12)14-8-3-2-4-9-14/h2-4,8-9,11H,5-7,10H2,1H3/q+1.
What are the key properties of 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium?
3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium has a molecular weight of 265.34 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5,6,7,8-tetrahydrochromeno[2,3-c]pyrazol-1-ium is sourced from PubChem (CID 102212532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).