6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H13FN3O2- — CID 4091282

IUPAC6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nc2c(C(=O)[O-])cnn2c(C)c1Cc1cccc(F)c1
InChIInChI=1S/C16H14FN3O2/c1-9-13(7-11-4-3-5-12(17)6-11)10(2)20-15(19-9)14(8-18-20)16(21)22/h3-6,8H,7H2,1-2H3,(H,21,22)/p-1
InChIKeyPARSMHJDUFIDAK-UHFFFAOYSA-M
MW298.30 g/mol
LogP1.44
Rot. Bonds3

About 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 4091282) has the molecular formula C16H13FN3O2- and a molecular weight of 298.30 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID4091282
Molecular FormulaC16H13FN3O2-
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nc2c(C(=O)[O-])cnn2c(C)c1Cc1cccc(F)c1
InChIInChI=1S/C16H14FN3O2/c1-9-13(7-11-4-3-5-12(17)6-11)10(2)20-15(19-9)14(8-18-20)16(21)22/h3-6,8H,7H2,1-2H3,(H,21,22)/p-1
InChIKeyPARSMHJDUFIDAK-UHFFFAOYSA-M
XLogP1.44
TPSA70.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 4547315
6-[(3-fluorophenyl)methyl]-5,7-dimethyl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 3778176
6-[(3-fluorophenyl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4091279
5,7-dimethyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 5168610
N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5220894
6-[(3-bromophenyl)methyl]-5,7-dimethyl-N-(2-propan-2-yloxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24771351
6-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109357
6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1481575
6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3396114
N-[(4-fluorophenyl)methyl]-5,7-dimethyl-6-[(2,4,6-trimethylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4048263
6-benzyl-N-[2-(dimethylamino)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 126479422
[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4171846

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 4091282) is 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1nc2c(C(=O)[O-])cnn2c(C)c1Cc1cccc(F)c1.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is PARSMHJDUFIDAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14FN3O2/c1-9-13(7-11-4-3-5-12(17)6-11)10(2)20-15(19-9)14(8-18-20)16(21)22/h3-6,8H,7H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 4091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).