methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate

C14H16F3N3O3 — CID 154797588

IUPACmethyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1c2cc(C)nn2C(C(F)(F)F)CC1C
InChIInChI=1S/C14H16F3N3O3/c1-8-6-11-19(12(21)4-5-13(22)23-3)9(2)7-10(14(15,16)17)20(11)18-8/h4-6,9-10H,7H2,1-3H3/b5-4+
InChIKeyRMQXGFGURHCRHL-SNAWJCMRSA-N
MW331.29 g/mol
LogP2.15
Rot. Bonds2

About methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate

methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate (PubChem CID 154797588) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate
PubChem CID154797588
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Namemethyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1c2cc(C)nn2C(C(F)(F)F)CC1C
InChIInChI=1S/C14H16F3N3O3/c1-8-6-11-19(12(21)4-5-13(22)23-3)9(2)7-10(14(15,16)17)20(11)18-8/h4-6,9-10H,7H2,1-3H3/b5-4+
InChIKeyRMQXGFGURHCRHL-SNAWJCMRSA-N
XLogP2.15
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 97005046
(5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167737949
[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97069686
[5-cyclopropyl-2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 4775525
4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 97237958
[5-cyclopropyl-2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone
CID 4777463
N-[4-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]phenyl]prop-2-enamide
CID 166405820
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
(7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827602
(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione
CID 5412984
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate (CID 154797588) is methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1c2cc(C)nn2C(C(F)(F)F)CC1C.
What is the InChIKey of methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate?
The InChIKey is RMQXGFGURHCRHL-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-8-6-11-19(12(21)4-5-13(22)23-3)9(2)7-10(14(15,16)17)20(11)18-8/h4-6,9-10H,7H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate?
methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate has a molecular weight of 331.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 154797588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).