3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine

C10H17N6+ — CID 87456464

IUPAC3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine
SMILESCc1nn(CCn2cc[n+](C)c2)c(N)c1N
InChIInChI=1S/C10H17N6/c1-8-9(11)10(12)16(13-8)6-5-15-4-3-14(2)7-15/h3-4,7H,5-6,11-12H2,1-2H3/q+1
InChIKeyGBSNDLSOUTWECX-UHFFFAOYSA-N
MW221.29 g/mol
LogP-0.32
Rot. Bonds3

About 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine

3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine (PubChem CID 87456464) has the molecular formula C10H17N6+ and a molecular weight of 221.29 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine
PubChem CID87456464
Molecular FormulaC10H17N6+
Molecular Weight221.29 g/mol
Exact Mass221.15
IUPAC Name3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine
SMILESCc1nn(CCn2cc[n+](C)c2)c(N)c1N
InChIInChI=1S/C10H17N6/c1-8-9(11)10(12)16(13-8)6-5-15-4-3-14(2)7-15/h3-4,7H,5-6,11-12H2,1-2H3/q+1
InChIKeyGBSNDLSOUTWECX-UHFFFAOYSA-N
XLogP-0.32
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-5-amine
CID 71685845
N',N'-dimethyl-N-(8-methyl-6-propylimidazo[1,5-d][1,2,4]triazin-4-yl)ethane-1,2-diamine
CID 13548822
N,8-dimethylimidazo[1,5-d][1,2,4]triazin-4-amine
CID 13548833
1-ethyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}pyrazol-4-amine
CID 25248658
1-Ethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrazol-4-amine
CID 25248659
1-methyl-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrazol-4-amine
CID 25248737
N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine
CID 45190722
N,5-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70778317
2,5-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 122193829
1-methyl-3-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-5-amine
CID 13861132
3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazol-4-amine
CID 45602110
(1S)-1-(1-methylimidazol-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]butan-1-amine
CID 52387428

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine?
The IUPAC name of 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine (CID 87456464) is 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine.
What is the SMILES notation for 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine?
The canonical SMILES for 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine is Cc1nn(CCn2cc[n+](C)c2)c(N)c1N.
What is the InChIKey of 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine?
The InChIKey is GBSNDLSOUTWECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N6/c1-8-9(11)10(12)16(13-8)6-5-15-4-3-14(2)7-15/h3-4,7H,5-6,11-12H2,1-2H3/q+1.
What are the key properties of 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine?
3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine has a molecular weight of 221.29 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]pyrazole-4,5-diamine is sourced from PubChem (CID 87456464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).