ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H18FN3O3 — CID 82273376

IUPACethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12
InChIInChI=1S/C18H18FN3O3/c1-4-25-18(24)15-11(3)21-22-16(15)20-10(2)13(17(22)23)9-12-7-5-6-8-14(12)19/h5-8,21H,4,9H2,1-3H3
InChIKeyDIAGARUDLGAHML-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.55
Rot. Bonds4

About ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 82273376) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID82273376
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Nameethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12
InChIInChI=1S/C18H18FN3O3/c1-4-25-18(24)15-11(3)21-22-16(15)20-10(2)13(17(22)23)9-12-7-5-6-8-14(12)19/h5-8,21H,4,9H2,1-3H3
InChIKeyDIAGARUDLGAHML-UHFFFAOYSA-N
XLogP2.55
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 71695537
6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82273441
3-bromo-6-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273505
6-[(4-chlorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 82273286
N-cyclopropyl-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3638187
ethyl 4-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 58374879
6-[(2-fluorophenyl)methyl]-5-methyl-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273470
ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
CID 135371275
6-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 17027570
3-bromo-6-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273338
6-benzyl-2,5-dimethyl-3-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155184493
ethyl 2,6-difluorobenzoate
CID 519631

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 82273376) is ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C)[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12.
What is the InChIKey of ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is DIAGARUDLGAHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-4-25-18(24)15-11(3)21-22-16(15)20-10(2)13(17(22)23)9-12-7-5-6-8-14(12)19/h5-8,21H,4,9H2,1-3H3.
What are the key properties of ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 82273376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).