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

C12H10ClN3O3 — CID 6470895

IUPACN-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H10ClN3O3/c1-16-11(8(13)5-14-16)12(17)15-7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H,15,17)
InChIKeyRBVKZQQWYVNRMV-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.05
Rot. Bonds2

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

N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 6470895) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide
PubChem CID6470895
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H10ClN3O3/c1-16-11(8(13)5-14-16)12(17)15-7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H,15,17)
InChIKeyRBVKZQQWYVNRMV-UHFFFAOYSA-N
XLogP2.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.05
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-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide (CID 6470895) is N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The InChIKey is RBVKZQQWYVNRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-16-11(8(13)5-14-16)12(17)15-7-2-3-9-10(4-7)19-6-18-9/h2-5H,6H2,1H3,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 279.68 g/mol, XLogP of 2.05, 2 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-yl)-4-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 6470895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).