1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid

C14H14F3N5O3 — CID 19622382

IUPAC1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C14H14F3N5O3/c1-8-4-11-21(3-2-10(14(15,16)17)22(11)19-8)12(23)7-20-6-9(5-18-20)13(24)25/h4-6,10H,2-3,7H2,1H3,(H,24,25)
InChIKeyKHZHEOXFXNAWQX-UHFFFAOYSA-N
MW357.29 g/mol
LogP1.63
Rot. Bonds3

About 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19622382) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19622382
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Name1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C14H14F3N5O3/c1-8-4-11-21(3-2-10(14(15,16)17)22(11)19-8)12(23)7-20-6-9(5-18-20)13(24)25/h4-6,10H,2-3,7H2,1H3,(H,24,25)
InChIKeyKHZHEOXFXNAWQX-UHFFFAOYSA-N
XLogP1.63
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid
CID 19622377
1-[1-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622500
2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 19499708
1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-3-carboxylic acid
CID 19624250
N-[4-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]phenyl]prop-2-enamide
CID 166405820
(5-methyl-2-phenyl-1,3-oxazol-4-yl)-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 139008749
2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid
CID 19482767
2-[3-oxo-3-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propyl]pyrazole-3-carboxylic acid
CID 19494073
[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(7R)-2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 29097799
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylic acid
CID 19622291

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19622382) is 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid is Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is KHZHEOXFXNAWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-8-4-11-21(3-2-10(14(15,16)17)22(11)19-8)12(23)7-20-6-9(5-18-20)13(24)25/h4-6,10H,2-3,7H2,1H3,(H,24,25).
What are the key properties of 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 357.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19622382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).