5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one

C12H14ClN5O — CID 135689820

IUPAC5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESC/C(=N\Nc1cn[nH]c(=O)c1Cl)c1c(C)c[nH]c1C
InChIInChI=1S/C12H14ClN5O/c1-6-4-14-7(2)10(6)8(3)16-17-9-5-15-18-12(19)11(9)13/h4-5,14H,1-3H3,(H2,17,18,19)/b16-8+
InChIKeyKSAYCFXEPVVNLK-LZYBPNLTSA-N
MW279.73 g/mol
LogP2.20
Rot. Bonds3

About 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one

5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one (PubChem CID 135689820) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one
PubChem CID135689820
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESC/C(=N\Nc1cn[nH]c(=O)c1Cl)c1c(C)c[nH]c1C
InChIInChI=1S/C12H14ClN5O/c1-6-4-14-7(2)10(6)8(3)16-17-9-5-15-18-12(19)11(9)13/h4-5,14H,1-3H3,(H2,17,18,19)/b16-8+
InChIKeyKSAYCFXEPVVNLK-LZYBPNLTSA-N
XLogP2.20
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one (CID 135689820) is 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one is C/C(=N\Nc1cn[nH]c(=O)c1Cl)c1c(C)c[nH]c1C.
What is the InChIKey of 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one?
The InChIKey is KSAYCFXEPVVNLK-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-6-4-14-7(2)10(6)8(3)16-17-9-5-15-18-12(19)11(9)13/h4-5,14H,1-3H3,(H2,17,18,19)/b16-8+.
What are the key properties of 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one?
5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one has a molecular weight of 279.73 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 135689820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).