2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid

C13H12F3N5O3 — CID 19482767

IUPAC2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1C(=O)N1CCC(C(F)(F)F)n2nccc21
InChIInChI=1S/C13H12F3N5O3/c14-13(15,16)9-3-6-19(10-2-5-18-21(9)10)12(24)8-1-4-17-20(8)7-11(22)23/h1-2,4-5,9H,3,6-7H2,(H,22,23)
InChIKeyVIRMGCFQKUHUSB-UHFFFAOYSA-N
MW343.27 g/mol
LogP1.32
Rot. Bonds3

About 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid

2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid (PubChem CID 19482767) has the molecular formula C13H12F3N5O3 and a molecular weight of 343.27 g/mol. Its IUPAC name is 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid
PubChem CID19482767
Molecular FormulaC13H12F3N5O3
Molecular Weight343.27 g/mol
Exact Mass343.09
IUPAC Name2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1C(=O)N1CCC(C(F)(F)F)n2nccc21
InChIInChI=1S/C13H12F3N5O3/c14-13(15,16)9-3-6-19(10-2-5-18-21(9)10)12(24)8-1-4-17-20(8)7-11(22)23/h1-2,4-5,9H,3,6-7H2,(H,22,23)
InChIKeyVIRMGCFQKUHUSB-UHFFFAOYSA-N
XLogP1.32
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid (CID 19482767) is 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1C(=O)N1CCC(C(F)(F)F)n2nccc21.
What is the InChIKey of 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid?
The InChIKey is VIRMGCFQKUHUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3/c14-13(15,16)9-3-6-19(10-2-5-18-21(9)10)12(24)8-1-4-17-20(8)7-11(22)23/h1-2,4-5,9H,3,6-7H2,(H,22,23).
What are the key properties of 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid?
2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid has a molecular weight of 343.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19482767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).