1,5-diamino-3-methylpyrazole-4-carbaldehyde

C5H8N4O — CID 143305890

IUPAC1,5-diamino-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(N)c(N)c1C=O
InChIInChI=1S/C5H8N4O/c1-3-4(2-10)5(6)9(7)8-3/h2H,6-7H2,1H3
InChIKeyXHTJJKZNMBPKTH-UHFFFAOYSA-N
MW140.15 g/mol
LogP-0.70
Rot. Bonds1

About 1,5-diamino-3-methylpyrazole-4-carbaldehyde

1,5-diamino-3-methylpyrazole-4-carbaldehyde (PubChem CID 143305890) has the molecular formula C5H8N4O and a molecular weight of 140.15 g/mol. Its IUPAC name is 1,5-diamino-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,5-diamino-3-methylpyrazole-4-carbaldehyde
PubChem CID143305890
Molecular FormulaC5H8N4O
Molecular Weight140.15 g/mol
Exact Mass140.07
IUPAC Name1,5-diamino-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(N)c(N)c1C=O
InChIInChI=1S/C5H8N4O/c1-3-4(2-10)5(6)9(7)8-3/h2H,6-7H2,1H3
InChIKeyXHTJJKZNMBPKTH-UHFFFAOYSA-N
XLogP-0.70
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-diamino-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1,5-diamino-3-methylpyrazole-4-carbaldehyde (CID 143305890) is 1,5-diamino-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1,5-diamino-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1,5-diamino-3-methylpyrazole-4-carbaldehyde is Cc1nn(N)c(N)c1C=O.
What is the InChIKey of 1,5-diamino-3-methylpyrazole-4-carbaldehyde?
The InChIKey is XHTJJKZNMBPKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O/c1-3-4(2-10)5(6)9(7)8-3/h2H,6-7H2,1H3.
What are the key properties of 1,5-diamino-3-methylpyrazole-4-carbaldehyde?
1,5-diamino-3-methylpyrazole-4-carbaldehyde has a molecular weight of 140.15 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 143305890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).