1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide

C13H14ClN3O2 — CID 35528857

IUPAC1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3O2/c1-16(2)13(18)11-7-8-17(15-11)9-19-12-6-4-3-5-10(12)14/h3-8H,9H2,1-2H3
InChIKeyMLCOMSVPCFAUKB-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.27
Rot. Bonds4

About 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide

1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 35528857) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide
PubChem CID35528857
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(COc2ccccc2Cl)n1
InChIInChI=1S/C13H14ClN3O2/c1-16(2)13(18)11-7-8-17(15-11)9-19-12-6-4-3-5-10(12)14/h3-8H,9H2,1-2H3
InChIKeyMLCOMSVPCFAUKB-UHFFFAOYSA-N
XLogP2.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide (CID 35528857) is 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide is CN(C)C(=O)c1ccn(COc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide?
The InChIKey is MLCOMSVPCFAUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-16(2)13(18)11-7-8-17(15-11)9-19-12-6-4-3-5-10(12)14/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide?
1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 279.73 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenoxy)methyl]-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 35528857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).