N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide

C13H20ClN3O — CID 115455858

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC2(CCl)CC2)n(CC)n1
InChIInChI=1S/C13H20ClN3O/c1-3-10-7-11(17(4-2)16-10)12(18)15-9-13(8-14)5-6-13/h7H,3-6,8-9H2,1-2H3,(H,15,18)
InChIKeyTWWJMKXUQSHSIV-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.21
Rot. Bonds6

About N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide (PubChem CID 115455858) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide
PubChem CID115455858
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC2(CCl)CC2)n(CC)n1
InChIInChI=1S/C13H20ClN3O/c1-3-10-7-11(17(4-2)16-10)12(18)15-9-13(8-14)5-6-13/h7H,3-6,8-9H2,1-2H3,(H,15,18)
InChIKeyTWWJMKXUQSHSIV-UHFFFAOYSA-N
XLogP2.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 103969422
3-ethyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-methylpyrazole-5-carboxamide
CID 113313377
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 114758986
3-ethyl-N-[(1-hydroxycyclopentyl)methyl]-1-methylpyrazole-5-carboxamide
CID 66121924
N-(2-aminoethyl)-1,3-diethylpyrazole-5-carboxamide
CID 66121952
N-[[1-(aminomethyl)cyclohexyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 103970100
1,3-diethyl-N-(3-methyl-2-propan-2-ylbutyl)pyrazole-5-carboxamide
CID 102914495
1,3-diethyl-N-(3-methyl-2-oxobutyl)pyrazole-5-carboxamide
CID 66121592
N-(azetidin-3-yl)-1,3-diethylpyrazole-5-carboxamide
CID 66187940
N-(2-aminopropyl)-1,3-diethylpyrazole-5-carboxamide
CID 66120033
ethyl 2-[(1,3-diethylpyrazole-5-carbonyl)amino]acetate
CID 66120233
1-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433032

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide (CID 115455858) is N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide is CCc1cc(C(=O)NCC2(CCl)CC2)n(CC)n1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide?
The InChIKey is TWWJMKXUQSHSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-3-10-7-11(17(4-2)16-10)12(18)15-9-13(8-14)5-6-13/h7H,3-6,8-9H2,1-2H3,(H,15,18).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide has a molecular weight of 269.78 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide is sourced from PubChem (CID 115455858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).