methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

C20H17N5O4 — CID 19916147

IUPACmethyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCn1nccc1-c1cc(C(=O)OC)n2nc(-c3ccc4c(c3)OCO4)cc2n1
InChIInChI=1S/C20H17N5O4/c1-3-24-15(6-7-21-24)14-9-16(20(26)27-2)25-19(22-14)10-13(23-25)12-4-5-17-18(8-12)29-11-28-17/h4-10H,3,11H2,1-2H3
InChIKeyLIBXFMZWLVVCGD-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.80
Rot. Bonds4

About methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 19916147) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID19916147
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCn1nccc1-c1cc(C(=O)OC)n2nc(-c3ccc4c(c3)OCO4)cc2n1
InChIInChI=1S/C20H17N5O4/c1-3-24-15(6-7-21-24)14-9-16(20(26)27-2)25-19(22-14)10-13(23-25)12-4-5-17-18(8-12)29-11-28-17/h4-10H,3,11H2,1-2H3
InChIKeyLIBXFMZWLVVCGD-UHFFFAOYSA-N
XLogP2.80
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 19916147) is methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is CCn1nccc1-c1cc(C(=O)OC)n2nc(-c3ccc4c(c3)OCO4)cc2n1.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is LIBXFMZWLVVCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-3-24-15(6-7-21-24)14-9-16(20(26)27-2)25-19(22-14)10-13(23-25)12-4-5-17-18(8-12)29-11-28-17/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-yl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 19916147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).