methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

C17H14BrFN4O3 — CID 25054041

IUPACmethyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2c(Br)cnn12
InChIInChI=1S/C17H14BrFN4O3/c1-9-5-10(3-4-12(9)19)7-20-16(24)13-6-14(17(25)26-2)23-15(22-13)11(18)8-21-23/h3-6,8H,7H2,1-2H3,(H,20,24)
InChIKeyIVEKMBIWTOFYJR-UHFFFAOYSA-N
MW421.23 g/mol
LogP2.66
Rot. Bonds4

About methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 25054041) has the molecular formula C17H14BrFN4O3 and a molecular weight of 421.23 g/mol. Its IUPAC name is methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID25054041
Molecular FormulaC17H14BrFN4O3
Molecular Weight421.23 g/mol
Exact Mass420.02
IUPAC Namemethyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2c(Br)cnn12
InChIInChI=1S/C17H14BrFN4O3/c1-9-5-10(3-4-12(9)19)7-20-16(24)13-6-14(17(25)26-2)23-15(22-13)11(18)8-21-23/h3-6,8H,7H2,1-2H3,(H,20,24)
InChIKeyIVEKMBIWTOFYJR-UHFFFAOYSA-N
XLogP2.66
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 25054041) is methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2c(Br)cnn12.
What is the InChIKey of methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is IVEKMBIWTOFYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O3/c1-9-5-10(3-4-12(9)19)7-20-16(24)13-6-14(17(25)26-2)23-15(22-13)11(18)8-21-23/h3-6,8H,7H2,1-2H3,(H,20,24).
What are the key properties of methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 421.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 25054041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).