(5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C13H14F3N3O4 — CID 167737949

IUPAC(5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESC=CCOC(=O)N1c2cc(C(=O)O)nn2[C@@H](C(F)(F)F)C[C@H]1C
InChIInChI=1S/C13H14F3N3O4/c1-3-4-23-12(22)18-7(2)5-9(13(14,15)16)19-10(18)6-8(17-19)11(20)21/h3,6-7,9H,1,4-5H2,2H3,(H,20,21)/t7-,9-/m1/s1
InChIKeyWLIKKIOENVQWAN-VXNVDRBHSA-N
MW333.27 g/mol
LogP2.61
Rot. Bonds3

About (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

(5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 167737949) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID167737949
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Name(5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESC=CCOC(=O)N1c2cc(C(=O)O)nn2[C@@H](C(F)(F)F)C[C@H]1C
InChIInChI=1S/C13H14F3N3O4/c1-3-4-23-12(22)18-7(2)5-9(13(14,15)16)19-10(18)6-8(17-19)11(20)21/h3,6-7,9H,1,4-5H2,2H3,(H,20,21)/t7-,9-/m1/s1
InChIKeyWLIKKIOENVQWAN-VXNVDRBHSA-N
XLogP2.61
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(5R,7S)-2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 29091707
(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 845440
(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135858039
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 759699
(5S,7R)-5-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136585165
ethyl (5R,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759666
ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 136853229
[2-(4-bromoanilino)-2-oxoethyl] 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137310024
(1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 167731106
[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97069686
prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54360041
5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2884374

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 167737949) is (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is C=CCOC(=O)N1c2cc(C(=O)O)nn2[C@@H](C(F)(F)F)C[C@H]1C.
What is the InChIKey of (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is WLIKKIOENVQWAN-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c1-3-4-23-12(22)18-7(2)5-9(13(14,15)16)19-10(18)6-8(17-19)11(20)21/h3,6-7,9H,1,4-5H2,2H3,(H,20,21)/t7-,9-/m1/s1.
What are the key properties of (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
(5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 333.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167737949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).