7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine

C20H14ClN3O2 — CID 56920453

IUPAC7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(-c3ccc4c(c3)OCO4)ccnc2c1-c1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3O2/c1-12-19(14-3-2-4-15(21)9-14)20-22-8-7-16(24(20)23-12)13-5-6-17-18(10-13)26-11-25-17/h2-10H,11H2,1H3
InChIKeyXQTAKYLMHPBYDC-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.75
Rot. Bonds2

About 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine

7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 56920453) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
PubChem CID56920453
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(-c3ccc4c(c3)OCO4)ccnc2c1-c1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3O2/c1-12-19(14-3-2-4-15(21)9-14)20-22-8-7-16(24(20)23-12)13-5-6-17-18(10-13)26-11-25-17/h2-10H,11H2,1H3
InChIKeyXQTAKYLMHPBYDC-UHFFFAOYSA-N
XLogP4.75
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine (CID 56920453) is 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine is Cc1nn2c(-c3ccc4c(c3)OCO4)ccnc2c1-c1cccc(Cl)c1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is XQTAKYLMHPBYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-12-19(14-3-2-4-15(21)9-14)20-22-8-7-16(24(20)23-12)13-5-6-17-18(10-13)26-11-25-17/h2-10H,11H2,1H3.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?
7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 363.80 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 56920453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).