2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine

C9H15N4+ — CID 163642081

IUPAC2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine
SMILESC/C=C/c1cc(N)[n+](N=C(C)C)[nH]1
InChIInChI=1S/C9H14N4/c1-4-5-8-6-9(10)13(12-8)11-7(2)3/h4-6H,1-3H3,(H2,10,12)/p+1/b5-4+
InChIKeyCDFWRNKMXIRWLY-SNAWJCMRSA-O
MW179.25 g/mol
LogP1.16
Rot. Bonds2

About 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine

2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine (PubChem CID 163642081) has the molecular formula C9H15N4+ and a molecular weight of 179.25 g/mol. Its IUPAC name is 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine.

Molecular Properties

Compound Name2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine
PubChem CID163642081
Molecular FormulaC9H15N4+
Molecular Weight179.25 g/mol
Exact Mass179.13
IUPAC Name2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine
SMILESC/C=C/c1cc(N)[n+](N=C(C)C)[nH]1
InChIInChI=1S/C9H14N4/c1-4-5-8-6-9(10)13(12-8)11-7(2)3/h4-6H,1-3H3,(H2,10,12)/p+1/b5-4+
InChIKeyCDFWRNKMXIRWLY-SNAWJCMRSA-O
XLogP1.16
TPSA58.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-2-prop-1-enylimidazol-1-yl)propan-2-imine
CID 176566414
5-prop-1-enyl-1H-pyrazol-4-amine
CID 90117424
3-prop-1-enyl-5-prop-1-en-2-ylaniline
CID 123370046
2-methoxy-5-[(Z)-prop-1-enyl]aniline
CID 45052602
2-methoxy-5-prop-1-enylaniline
CID 853489
5-prop-1-enyl-1H-imidazole-2,4-diamine
CID 175031592
2,3,6-trimethoxy-5-prop-1-enylphenol
CID 85344788
4-[3-[(Z)-prop-1-enyl]phenyl]aniline
CID 170153555
5-[(Z)-prop-1-enyl]-4-prop-1-en-2-yl-1H-pyrazole
CID 155741579
3-prop-1-enylbenzamide
CID 70146317
4-[(E)-prop-1-enyl]aniline;hydrochloride
CID 119031382
3,5-bis(prop-1-enyl)pyrylium-2,6-diide
CID 158559278

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine?
The IUPAC name of 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine (CID 163642081) is 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine.
What is the SMILES notation for 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine?
The canonical SMILES for 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine is C/C=C/c1cc(N)[n+](N=C(C)C)[nH]1.
What is the InChIKey of 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine?
The InChIKey is CDFWRNKMXIRWLY-SNAWJCMRSA-O. The full InChI is InChI=1S/C9H14N4/c1-4-5-8-6-9(10)13(12-8)11-7(2)3/h4-6H,1-3H3,(H2,10,12)/p+1/b5-4+.
What are the key properties of 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine?
2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine has a molecular weight of 179.25 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylideneamino)-5-[(E)-prop-1-enyl]-1H-pyrazol-2-ium-3-amine is sourced from PubChem (CID 163642081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).