5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide

C8H12Cl2N6O — CID 135478903

IUPAC5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1/N=N/N(CCCl)CCCl
InChIInChI=1S/C8H12Cl2N6O/c9-1-3-16(4-2-10)15-14-8-6(7(11)17)5-12-13-8/h5H,1-4H2,(H2,11,17)(H,12,13)/b15-14+
InChIKeyZFDNYVWDQMTPAS-CCEZHUSRSA-N
MW279.13 g/mol
LogP1.29
Rot. Bonds7

About 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide

5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide (PubChem CID 135478903) has the molecular formula C8H12Cl2N6O and a molecular weight of 279.13 g/mol. Its IUPAC name is 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide
PubChem CID135478903
Molecular FormulaC8H12Cl2N6O
Molecular Weight279.13 g/mol
Exact Mass278.04
IUPAC Name5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1/N=N/N(CCCl)CCCl
InChIInChI=1S/C8H12Cl2N6O/c9-1-3-16(4-2-10)15-14-8-6(7(11)17)5-12-13-8/h5H,1-4H2,(H2,11,17)(H,12,13)/b15-14+
InChIKeyZFDNYVWDQMTPAS-CCEZHUSRSA-N
XLogP1.29
TPSA99.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide (CID 135478903) is 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide is NC(=O)c1cn[nH]c1/N=N/N(CCCl)CCCl.
What is the InChIKey of 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is ZFDNYVWDQMTPAS-CCEZHUSRSA-N. The full InChI is InChI=1S/C8H12Cl2N6O/c9-1-3-16(4-2-10)15-14-8-6(7(11)17)5-12-13-8/h5H,1-4H2,(H2,11,17)(H,12,13)/b15-14+.
What are the key properties of 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide?
5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 279.13 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 135478903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).