N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide

C9H14ClN3O2 — CID 63398167

IUPACN-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide
SMILESCOCC(Cl)CN(C)C(=O)c1ccn[nH]1
InChIInChI=1S/C9H14ClN3O2/c1-13(5-7(10)6-15-2)9(14)8-3-4-11-12-8/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKeyZISQPHCNZBNXEO-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.74
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide

N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 63398167) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID63398167
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC NameN-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide
SMILESCOCC(Cl)CN(C)C(=O)c1ccn[nH]1
InChIInChI=1S/C9H14ClN3O2/c1-13(5-7(10)6-15-2)9(14)8-3-4-11-12-8/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKeyZISQPHCNZBNXEO-UHFFFAOYSA-N
XLogP0.74
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.74
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-(3-amino-2-methylpropyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 63085438
N-ethyl-N-methyl-1H-pyrazole-5-carboxamide
CID 70181889
N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide
CID 63398005
N-(2-chloro-3-methoxypropyl)-2,6-dimethoxy-N-methylbenzamide
CID 63397918
5-bromo-N-(2-chloro-3-methoxypropyl)-N-methylthiophene-2-carboxamide
CID 63397906
4-[methyl(1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 43172441
5-bromo-N-(2-chloro-3-methoxypropyl)-N,2-dimethylbenzamide
CID 65309176
N-(2-chloro-3-methoxypropyl)-2,4-difluoro-N-methylbenzamide
CID 55186682
2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide
CID 55186683
N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 50975165
N-(3-amino-4-methylpentyl)-N-methyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119658630
N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide
CID 63398083

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide (CID 63398167) is N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide is COCC(Cl)CN(C)C(=O)c1ccn[nH]1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is ZISQPHCNZBNXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-13(5-7(10)6-15-2)9(14)8-3-4-11-12-8/h3-4,7H,5-6H2,1-2H3,(H,11,12).
What are the key properties of N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide?
N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 231.68 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 63398167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).