(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C16H14F5N3O — CID 97005046

IUPAC(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCc1cc2n(n1)[C@@H](C)C[C@@H](C(F)(F)F)N2C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H14F5N3O/c1-8-3-14-23(15(25)10-5-11(17)7-12(18)6-10)13(16(19,20)21)4-9(2)24(14)22-8/h3,5-7,9,13H,4H2,1-2H3/t9-,13-/m0/s1
InChIKeyPOFGFCQWPMEQKS-ZANVPECISA-N
MW359.30 g/mol
LogP4.01
Rot. Bonds1

About (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 97005046) has the molecular formula C16H14F5N3O and a molecular weight of 359.30 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID97005046
Molecular FormulaC16H14F5N3O
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCc1cc2n(n1)[C@@H](C)C[C@@H](C(F)(F)F)N2C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H14F5N3O/c1-8-3-14-23(15(25)10-5-11(17)7-12(18)6-10)13(16(19,20)21)4-9(2)24(14)22-8/h3,5-7,9,13H,4H2,1-2H3/t9-,13-/m0/s1
InChIKeyPOFGFCQWPMEQKS-ZANVPECISA-N
XLogP4.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97069686
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
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-[(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
[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
[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
(5R,7R)-5-methyl-4-prop-2-enoxycarbonyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167737949
(7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827602
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
N-[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3,5-difluorobenzamide
CID 75512322
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 (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 97005046) is (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is Cc1cc2n(n1)[C@@H](C)C[C@@H](C(F)(F)F)N2C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is POFGFCQWPMEQKS-ZANVPECISA-N. The full InChI is InChI=1S/C16H14F5N3O/c1-8-3-14-23(15(25)10-5-11(17)7-12(18)6-10)13(16(19,20)21)4-9(2)24(14)22-8/h3,5-7,9,13H,4H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 359.30 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 97005046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).