methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

C16H12F2N4O3 — CID 59460769

IUPACmethyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2cc(F)cc(F)c2)nc2ccnn12
InChIInChI=1S/C16H12F2N4O3/c1-25-16(24)13-7-12(21-14-2-3-20-22(13)14)15(23)19-8-9-4-10(17)6-11(18)5-9/h2-7H,8H2,1H3,(H,19,23)
InChIKeyYTMPRVJQQMQMHO-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.72
Rot. Bonds4

About methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 59460769) has the molecular formula C16H12F2N4O3 and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID59460769
Molecular FormulaC16H12F2N4O3
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Namemethyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2cc(F)cc(F)c2)nc2ccnn12
InChIInChI=1S/C16H12F2N4O3/c1-25-16(24)13-7-12(21-14-2-3-20-22(13)14)15(23)19-8-9-4-10(17)6-11(18)5-9/h2-7H,8H2,1H3,(H,19,23)
InChIKeyYTMPRVJQQMQMHO-UHFFFAOYSA-N
XLogP1.72
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 59460769) is methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2cc(F)cc(F)c2)nc2ccnn12.
What is the InChIKey of methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is YTMPRVJQQMQMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3/c1-25-16(24)13-7-12(21-14-2-3-20-22(13)14)15(23)19-8-9-4-10(17)6-11(18)5-9/h2-7H,8H2,1H3,(H,19,23).
What are the key properties of methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 346.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 59460769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).