(1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide

C11H15Cl2N3O — CID 95623458

IUPAC(1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide
SMILESCCc1cc(CNC(=O)[C@]2(C)CC2(Cl)Cl)[nH]n1
InChIInChI=1S/C11H15Cl2N3O/c1-3-7-4-8(16-15-7)5-14-9(17)10(2)6-11(10,12)13/h4H,3,5-6H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyVZIPECHFBNCLAC-JTQLQIEISA-N
MW276.17 g/mol
LogP2.17
Rot. Bonds4

About (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide

(1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 95623458) has the molecular formula C11H15Cl2N3O and a molecular weight of 276.17 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID95623458
Molecular FormulaC11H15Cl2N3O
Molecular Weight276.17 g/mol
Exact Mass275.06
IUPAC Name(1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide
SMILESCCc1cc(CNC(=O)[C@]2(C)CC2(Cl)Cl)[nH]n1
InChIInChI=1S/C11H15Cl2N3O/c1-3-7-4-8(16-15-7)5-14-9(17)10(2)6-11(10,12)13/h4H,3,5-6H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyVZIPECHFBNCLAC-JTQLQIEISA-N
XLogP2.17
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide (CID 95623458) is (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide is CCc1cc(CNC(=O)[C@]2(C)CC2(Cl)Cl)[nH]n1.
What is the InChIKey of (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is VZIPECHFBNCLAC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15Cl2N3O/c1-3-7-4-8(16-15-7)5-14-9(17)10(2)6-11(10,12)13/h4H,3,5-6H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 276.17 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 95623458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).