1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine

C11H19N7 — CID 66012088

IUPAC1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1NCCCc1ncn[nH]1
InChIInChI=1S/C11H19N7/c1-3-18-11(10(12)8(2)17-18)13-6-4-5-9-14-7-15-16-9/h7,13H,3-6,12H2,1-2H3,(H,14,15,16)
InChIKeyQTWKXZBXAWYOFI-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.96
Rot. Bonds6

About 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine

1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine (PubChem CID 66012088) has the molecular formula C11H19N7 and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine
PubChem CID66012088
Molecular FormulaC11H19N7
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC Name1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1NCCCc1ncn[nH]1
InChIInChI=1S/C11H19N7/c1-3-18-11(10(12)8(2)17-18)13-6-4-5-9-14-7-15-16-9/h7,13H,3-6,12H2,1-2H3,(H,14,15,16)
InChIKeyQTWKXZBXAWYOFI-UHFFFAOYSA-N
XLogP0.96
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-propan-2-yl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4,5-diamine
CID 66024821
3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine
CID 66028582
1-ethyl-3-methyl-5-N-(4-methylpentyl)pyrazole-4,5-diamine
CID 66012859
1-ethyl-3-methyl-5-N-(5-methylhexyl)pyrazole-4,5-diamine
CID 113287312
1-ethyl-3-methyl-5-N-(3-methylbutyl)pyrazole-4,5-diamine
CID 66011030
5-N-(2-ethoxyethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66012621
5-N-(2-butoxyethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66012649
3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine
CID 102984527
5-N-[2-(cyclopenten-1-yl)ethyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 106166404
1-ethyl-3-methyl-5-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4,5-diamine
CID 106426553
5-N-(2-cyclopentylethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66011257
5-N-(2,2-difluoroethyl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 115405464

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine?
The IUPAC name of 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine (CID 66012088) is 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine?
The canonical SMILES for 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine is CCn1nc(C)c(N)c1NCCCc1ncn[nH]1.
What is the InChIKey of 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine?
The InChIKey is QTWKXZBXAWYOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N7/c1-3-18-11(10(12)8(2)17-18)13-6-4-5-9-14-7-15-16-9/h7,13H,3-6,12H2,1-2H3,(H,14,15,16).
What are the key properties of 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine?
1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine has a molecular weight of 249.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4,5-diamine is sourced from PubChem (CID 66012088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).