2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide

C11H14Cl2N4O — CID 4570208

IUPAC2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCc1c(C=NNC(=O)C2(C)CC2(Cl)Cl)cnn1C
InChIInChI=1S/C11H14Cl2N4O/c1-7-8(5-15-17(7)3)4-14-16-9(18)10(2)6-11(10,12)13/h4-5H,6H2,1-3H3,(H,16,18)
InChIKeyTVIPPAZEJJTCIJ-UHFFFAOYSA-N
MW289.17 g/mol
LogP1.76
Rot. Bonds3

About 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide (PubChem CID 4570208) has the molecular formula C11H14Cl2N4O and a molecular weight of 289.17 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
PubChem CID4570208
Molecular FormulaC11H14Cl2N4O
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide
SMILESCc1c(C=NNC(=O)C2(C)CC2(Cl)Cl)cnn1C
InChIInChI=1S/C11H14Cl2N4O/c1-7-8(5-15-17(7)3)4-14-16-9(18)10(2)6-11(10,12)13/h4-5H,6H2,1-3H3,(H,16,18)
InChIKeyTVIPPAZEJJTCIJ-UHFFFAOYSA-N
XLogP1.76
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.76
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-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide (CID 4570208) is 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide is Cc1c(C=NNC(=O)C2(C)CC2(Cl)Cl)cnn1C.
What is the InChIKey of 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
The InChIKey is TVIPPAZEJJTCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N4O/c1-7-8(5-15-17(7)3)4-14-16-9(18)10(2)6-11(10,12)13/h4-5H,6H2,1-3H3,(H,16,18).
What are the key properties of 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide has a molecular weight of 289.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methylideneamino]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 4570208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).