bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate

C12H20N8O6 — CID 139048745

IUPACbis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate
SMILESCC(=O)Nc1[nH]ncc1C(N)=O.CC(=O)Nc1[nH]ncc1C(N)=O.O.O
InChIInChI=1S/2C6H8N4O2.2H2O/c2*1-3(11)9-6-4(5(7)12)2-8-10-6;;/h2*2H,1H3,(H2,7,12)(H2,8,9,10,11);2*1H2
InChIKeyPKEPJBVRLOLVDK-UHFFFAOYSA-N
MW372.34 g/mol
LogP-2.72
Rot. Bonds4

About bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate

bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate (PubChem CID 139048745) has the molecular formula C12H20N8O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate.

Molecular Properties

Compound Namebis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate
PubChem CID139048745
Molecular FormulaC12H20N8O6
Molecular Weight372.34 g/mol
Exact Mass372.15
IUPAC Namebis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate
SMILESCC(=O)Nc1[nH]ncc1C(N)=O.CC(=O)Nc1[nH]ncc1C(N)=O.O.O
InChIInChI=1S/2C6H8N4O2.2H2O/c2*1-3(11)9-6-4(5(7)12)2-8-10-6;;/h2*2H,1H3,(H2,7,12)(H2,8,9,10,11);2*1H2
InChIKeyPKEPJBVRLOLVDK-UHFFFAOYSA-N
XLogP-2.72
TPSA264.74 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.34
LogP ≤ 5-2.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate?
The IUPAC name of bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate (CID 139048745) is bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate.
What is the SMILES notation for bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate?
The canonical SMILES for bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate is CC(=O)Nc1[nH]ncc1C(N)=O.CC(=O)Nc1[nH]ncc1C(N)=O.O.O.
What is the InChIKey of bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate?
The InChIKey is PKEPJBVRLOLVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8N4O2.2H2O/c2*1-3(11)9-6-4(5(7)12)2-8-10-6;;/h2*2H,1H3,(H2,7,12)(H2,8,9,10,11);2*1H2.
What are the key properties of bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate?
bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate has a molecular weight of 372.34 g/mol, XLogP of -2.72, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-acetamido-1H-pyrazole-4-carboxamide);dihydrate is sourced from PubChem (CID 139048745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).