2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine

C10H14N3+ — CID 2852154

IUPAC2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine
SMILESC[N+]1(c2ccccc2)CCC(N)=N1
InChIInChI=1S/C10H14N3/c1-13(8-7-10(11)12-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12)/q+1
InChIKeyCQFCMCLJTPNDPB-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.30
Rot. Bonds1

About 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine

2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine (PubChem CID 2852154) has the molecular formula C10H14N3+ and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine.

Molecular Properties

Compound Name2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine
PubChem CID2852154
Molecular FormulaC10H14N3+
Molecular Weight176.24 g/mol
Exact Mass176.12
IUPAC Name2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine
SMILESC[N+]1(c2ccccc2)CCC(N)=N1
InChIInChI=1S/C10H14N3/c1-13(8-7-10(11)12-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12)/q+1
InChIKeyCQFCMCLJTPNDPB-UHFFFAOYSA-N
XLogP1.30
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine?
The IUPAC name of 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine (CID 2852154) is 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine.
What is the SMILES notation for 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine?
The canonical SMILES for 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine is C[N+]1(c2ccccc2)CCC(N)=N1.
What is the InChIKey of 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine?
The InChIKey is CQFCMCLJTPNDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3/c1-13(8-7-10(11)12-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12)/q+1.
What are the key properties of 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine?
2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine has a molecular weight of 176.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine is sourced from PubChem (CID 2852154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).