2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide

C12H16Cl2N4O — CID 4674409

IUPAC2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCCn1cc(C=NNC(=O)C2(C)CC2(Cl)Cl)c(C)n1
InChIInChI=1S/C12H16Cl2N4O/c1-4-18-6-9(8(2)17-18)5-15-16-10(19)11(3)7-12(11,13)14/h5-6H,4,7H2,1-3H3,(H,16,19)
InChIKeyXNDBFQUYYPNZIM-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.25
Rot. Bonds4

About 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide (PubChem CID 4674409) has the molecular formula C12H16Cl2N4O and a molecular weight of 303.19 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
PubChem CID4674409
Molecular FormulaC12H16Cl2N4O
Molecular Weight303.19 g/mol
Exact Mass302.07
IUPAC Name2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCCn1cc(C=NNC(=O)C2(C)CC2(Cl)Cl)c(C)n1
InChIInChI=1S/C12H16Cl2N4O/c1-4-18-6-9(8(2)17-18)5-15-16-10(19)11(3)7-12(11,13)14/h5-6H,4,7H2,1-3H3,(H,16,19)
InChIKeyXNDBFQUYYPNZIM-UHFFFAOYSA-N
XLogP2.25
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide (CID 4674409) is 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide is CCn1cc(C=NNC(=O)C2(C)CC2(Cl)Cl)c(C)n1.
What is the InChIKey of 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The InChIKey is XNDBFQUYYPNZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4O/c1-4-18-6-9(8(2)17-18)5-15-16-10(19)11(3)7-12(11,13)14/h5-6H,4,7H2,1-3H3,(H,16,19).
What are the key properties of 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide has a molecular weight of 303.19 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 4674409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).