(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H18FN3O4 — CID 71887764

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cc(C)n2nc(C)c(C(=O)OCc3cc(F)cc4c3OCOC4)c2n1
InChIInChI=1S/C19H18FN3O4/c1-10-4-11(2)23-18(21-10)16(12(3)22-23)19(24)26-8-14-6-15(20)5-13-7-25-9-27-17(13)14/h4-6H,7-9H2,1-3H3
InChIKeyPSPANSKILUIZEJ-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.02
Rot. Bonds3

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 71887764) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID71887764
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1cc(C)n2nc(C)c(C(=O)OCc3cc(F)cc4c3OCOC4)c2n1
InChIInChI=1S/C19H18FN3O4/c1-10-4-11(2)23-18(21-10)16(12(3)22-23)19(24)26-8-14-6-15(20)5-13-7-25-9-27-17(13)14/h4-6H,7-9H2,1-3H3
InChIKeyPSPANSKILUIZEJ-UHFFFAOYSA-N
XLogP3.02
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477832
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 17398045
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18099883
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxylate
CID 138046021
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
CID 170883507
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100305
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 71887764) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1cc(C)n2nc(C)c(C(=O)OCc3cc(F)cc4c3OCOC4)c2n1.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is PSPANSKILUIZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-10-4-11(2)23-18(21-10)16(12(3)22-23)19(24)26-8-14-6-15(20)5-13-7-25-9-27-17(13)14/h4-6H,7-9H2,1-3H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 71887764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).