7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C12H11F2N3O5 — CID 142491501

IUPAC7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cc2ncc(C(=O)O)c([C@H](C)OC(F)F)n2n1
InChIInChI=1S/C12H11F2N3O5/c1-5(22-12(13)14)9-6(10(18)19)4-15-8-3-7(11(20)21-2)16-17(8)9/h3-5,12H,1-2H3,(H,18,19)/t5-/m0/s1
InChIKeyBYJCUQJHMZGTML-YFKPBYRVSA-N
MW315.23 g/mol
LogP1.51
Rot. Bonds5

About 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 142491501) has the molecular formula C12H11F2N3O5 and a molecular weight of 315.23 g/mol. Its IUPAC name is 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID142491501
Molecular FormulaC12H11F2N3O5
Molecular Weight315.23 g/mol
Exact Mass315.07
IUPAC Name7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cc2ncc(C(=O)O)c([C@H](C)OC(F)F)n2n1
InChIInChI=1S/C12H11F2N3O5/c1-5(22-12(13)14)9-6(10(18)19)4-15-8-3-7(11(20)21-2)16-17(8)9/h3-5,12H,1-2H3,(H,18,19)/t5-/m0/s1
InChIKeyBYJCUQJHMZGTML-YFKPBYRVSA-N
XLogP1.51
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 142491501) is 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is COC(=O)c1cc2ncc(C(=O)O)c([C@H](C)OC(F)F)n2n1.
What is the InChIKey of 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is BYJCUQJHMZGTML-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H11F2N3O5/c1-5(22-12(13)14)9-6(10(18)19)4-15-8-3-7(11(20)21-2)16-17(8)9/h3-5,12H,1-2H3,(H,18,19)/t5-/m0/s1.
What are the key properties of 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 315.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(difluoromethoxy)ethyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 142491501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).