N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide

C15H11ClN4O3 — CID 2236914

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn2cccnc2c1Cl
InChIInChI=1S/C15H11ClN4O3/c16-12-13(19-20-5-1-4-17-14(12)20)15(21)18-7-9-2-3-10-11(6-9)23-8-22-10/h1-6H,7-8H2,(H,18,21)
InChIKeyYQSUKZHKYAPMIF-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.04
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2236914) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2236914
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn2cccnc2c1Cl
InChIInChI=1S/C15H11ClN4O3/c16-12-13(19-20-5-1-4-17-14(12)20)15(21)18-7-9-2-3-10-11(6-9)23-8-22-10/h1-6H,7-8H2,(H,18,21)
InChIKeyYQSUKZHKYAPMIF-UHFFFAOYSA-N
XLogP2.04
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2236914) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nn2cccnc2c1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YQSUKZHKYAPMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c16-12-13(19-20-5-1-4-17-14(12)20)15(21)18-7-9-2-3-10-11(6-9)23-8-22-10/h1-6H,7-8H2,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 330.73 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-chloropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2236914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).