ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C20H19FN4O2 — CID 155791345

IUPACethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILES[C-]#[N+]c1cccc(F)c1-c1c(C)nn2c(C(C)C)cc(C(=O)OCC)nc12
InChIInChI=1S/C20H19FN4O2/c1-6-27-20(26)15-10-16(11(2)3)25-19(23-15)17(12(4)24-25)18-13(21)8-7-9-14(18)22-5/h7-11H,6H2,1-4H3
InChIKeyKKXNTOCMSHBGSO-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.69
Rot. Bonds4

About ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 155791345) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID155791345
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Nameethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILES[C-]#[N+]c1cccc(F)c1-c1c(C)nn2c(C(C)C)cc(C(=O)OCC)nc12
InChIInChI=1S/C20H19FN4O2/c1-6-27-20(26)15-10-16(11(2)3)25-19(23-15)17(12(4)24-25)18-13(21)8-7-9-14(18)22-5/h7-11H,6H2,1-4H3
InChIKeyKKXNTOCMSHBGSO-UHFFFAOYSA-N
XLogP4.69
TPSA60.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-3-(3-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481289
1-[3-(3-fluorophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 160810234
2-methyl-3-(4-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 71563419
ethyl 3-(3-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481252
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160664172
4-(2-methyl-3-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-oxobutanoic acid
CID 167337516
methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137480920
ethyl 2-(2,6-difluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371360
ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
CID 142879522
3-(2,6-dimethylphenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481122
ethyl 4-fluoroquinoline-2-carboxylate
CID 125473134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 155791345) is ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is [C-]#[N+]c1cccc(F)c1-c1c(C)nn2c(C(C)C)cc(C(=O)OCC)nc12.
What is the InChIKey of ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is KKXNTOCMSHBGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-6-27-20(26)15-10-16(11(2)3)25-19(23-15)17(12(4)24-25)18-13(21)8-7-9-14(18)22-5/h7-11H,6H2,1-4H3.
What are the key properties of ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoro-6-isocyanophenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 155791345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).