2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide

C13H19Cl2N3O2 — CID 86846937

IUPAC2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide
SMILESCOCCn1nc(C)c(CNC(=O)C2CC2(Cl)Cl)c1C
InChIInChI=1S/C13H19Cl2N3O2/c1-8-10(9(2)18(17-8)4-5-20-3)7-16-12(19)11-6-13(11,14)15/h11H,4-7H2,1-3H3,(H,16,19)
InChIKeyPKIJFFQOLVJPNC-UHFFFAOYSA-N
MW320.22 g/mol
LogP1.96
Rot. Bonds6

About 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide

2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 86846937) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide
PubChem CID86846937
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide
SMILESCOCCn1nc(C)c(CNC(=O)C2CC2(Cl)Cl)c1C
InChIInChI=1S/C13H19Cl2N3O2/c1-8-10(9(2)18(17-8)4-5-20-3)7-16-12(19)11-6-13(11,14)15/h11H,4-7H2,1-3H3,(H,16,19)
InChIKeyPKIJFFQOLVJPNC-UHFFFAOYSA-N
XLogP1.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
CID 96569239
2,5-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]thiophene-3-carboxamide
CID 47079521
methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253477
4-chloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]pyridine-2-carboxamide
CID 86846936
(3R)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
CID 42564642
3-(2,5-dihydropyrrol-1-yl)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidine-1-carboxamide
CID 71868465
4-(diethylamino)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]benzamide
CID 86850984
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 75382940
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
CID 86847204
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 48519340
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 48506880

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide (CID 86846937) is 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide is COCCn1nc(C)c(CNC(=O)C2CC2(Cl)Cl)c1C.
What is the InChIKey of 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is PKIJFFQOLVJPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3O2/c1-8-10(9(2)18(17-8)4-5-20-3)7-16-12(19)11-6-13(11,14)15/h11H,4-7H2,1-3H3,(H,16,19).
What are the key properties of 2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide?
2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 320.22 g/mol, XLogP of 1.96, 6 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-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86846937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).