N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide

C11H18ClN3O2 — CID 106306554

IUPACN-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCCCOCCCl
InChIInChI=1S/C11H18ClN3O2/c1-9-10(8-15(2)14-9)11(16)13-5-3-6-17-7-4-12/h8H,3-7H2,1-2H3,(H,13,16)
InChIKeyKCUJFCXOZBMSHA-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.10
Rot. Bonds7

About N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide

N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 106306554) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID106306554
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC NameN-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCCCOCCCl
InChIInChI=1S/C11H18ClN3O2/c1-9-10(8-15(2)14-9)11(16)13-5-3-6-17-7-4-12/h8H,3-7H2,1-2H3,(H,13,16)
InChIKeyKCUJFCXOZBMSHA-UHFFFAOYSA-N
XLogP1.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106845570
N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(5-aminopentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801078
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923
N-[3-(2-chloroethoxy)propyl]-5-methylfuran-3-carboxamide
CID 106306849
3-(3-ethoxypropylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623940
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide
CID 114171292
N-[3-(2-chloroethoxy)propyl]-2,6-dimethylbenzamide
CID 114171364
N-[3-(2-chloroethoxy)propyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 106306919
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802240
2,5-dichloro-N-[3-(2-chloroethoxy)propyl]thiophene-3-carboxamide
CID 106306811

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide (CID 106306554) is N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NCCCOCCCl.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is KCUJFCXOZBMSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-9-10(8-15(2)14-9)11(16)13-5-3-6-17-7-4-12/h8H,3-7H2,1-2H3,(H,13,16).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide?
N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 259.74 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 106306554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).