N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide

C13H12ClN3O3 — CID 6466041

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H12ClN3O3/c1-17-12(9(14)6-16-17)13(18)15-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H,15,18)
InChIKeyVXRLVLJFBHTRBQ-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.73
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 6466041) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide
PubChem CID6466041
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H12ClN3O3/c1-17-12(9(14)6-16-17)13(18)15-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H,15,18)
InChIKeyVXRLVLJFBHTRBQ-UHFFFAOYSA-N
XLogP1.73
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide (CID 6466041) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide?
The InChIKey is VXRLVLJFBHTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-17-12(9(14)6-16-17)13(18)15-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H,15,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 293.71 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 6466041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).