1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone

C9H13Cl2N5O — CID 137309382

IUPAC1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn[nH]c1/N=N/N(CCCl)CCCl
InChIInChI=1S/C9H13Cl2N5O/c1-7(17)8-6-12-13-9(8)14-15-16(4-2-10)5-3-11/h6H,2-5H2,1H3,(H,12,13)/b15-14+
InChIKeyNSFIZDHETCNRCX-CCEZHUSRSA-N
MW278.14 g/mol
LogP2.39
Rot. Bonds7

About 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone

1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone (PubChem CID 137309382) has the molecular formula C9H13Cl2N5O and a molecular weight of 278.14 g/mol. Its IUPAC name is 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone
PubChem CID137309382
Molecular FormulaC9H13Cl2N5O
Molecular Weight278.14 g/mol
Exact Mass277.05
IUPAC Name1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn[nH]c1/N=N/N(CCCl)CCCl
InChIInChI=1S/C9H13Cl2N5O/c1-7(17)8-6-12-13-9(8)14-15-16(4-2-10)5-3-11/h6H,2-5H2,1H3,(H,12,13)/b15-14+
InChIKeyNSFIZDHETCNRCX-CCEZHUSRSA-N
XLogP2.39
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.39
H-Bond Donors ≤ 51
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 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone (CID 137309382) is 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone is CC(=O)c1cn[nH]c1/N=N/N(CCCl)CCCl.
What is the InChIKey of 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone?
The InChIKey is NSFIZDHETCNRCX-CCEZHUSRSA-N. The full InChI is InChI=1S/C9H13Cl2N5O/c1-7(17)8-6-12-13-9(8)14-15-16(4-2-10)5-3-11/h6H,2-5H2,1H3,(H,12,13)/b15-14+.
What are the key properties of 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone?
1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone has a molecular weight of 278.14 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-bis(2-chloroethyl)aminodiazenyl]-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 137309382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).