(4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline

C12H18F3N3 — CID 143778560

IUPAC(4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline
SMILESCC1=CC2N[C@@H]3CCCCC3[C@@H](C(F)(F)F)N2N1
InChIInChI=1S/C12H18F3N3/c1-7-6-10-16-9-5-3-2-4-8(9)11(12(13,14)15)18(10)17-7/h6,8-11,16-17H,2-5H2,1H3/t8?,9-,10?,11+/m1/s1
InChIKeySFFXMQMMCVHUEE-DJRKXVOMSA-N
MW261.29 g/mol
LogP2.13
Rot. Bonds

About (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline

(4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline (PubChem CID 143778560) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name(4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline
PubChem CID143778560
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name(4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline
SMILESCC1=CC2N[C@@H]3CCCCC3[C@@H](C(F)(F)F)N2N1
InChIInChI=1S/C12H18F3N3/c1-7-6-10-16-9-5-3-2-4-8(9)11(12(13,14)15)18(10)17-7/h6,8-11,16-17H,2-5H2,1H3/t8?,9-,10?,11+/m1/s1
InChIKeySFFXMQMMCVHUEE-DJRKXVOMSA-N
XLogP2.13
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline with MolForge

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Related Compounds

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CID 7078488
1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
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CID 98595834
(1R,6S)-7-azabicyclo[4.1.0]heptane
CID 637980
2,3-dimethyl-5-(trifluoromethyl)-1,5-dihydropyrazole
CID 147728329
2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 89192313
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydropyrido[3,4-b]indol-1-one
CID 3674285
10-azatricyclo[5.2.1.02,6]decane
CID 130391694
4-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazolidine
CID 176833541
2-cycloheptyl-6-(trifluoromethyl)piperidine
CID 106781025
2-methyl-3,4,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-benzo[b][1,6]naphthyridin-10-amine
CID 163181241

Frequently Asked Questions

What is the IUPAC name of (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline?
The IUPAC name of (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline (CID 143778560) is (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline.
What is the SMILES notation for (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline?
The canonical SMILES for (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline is CC1=CC2N[C@@H]3CCCCC3[C@@H](C(F)(F)F)N2N1.
What is the InChIKey of (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline?
The InChIKey is SFFXMQMMCVHUEE-DJRKXVOMSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-7-6-10-16-9-5-3-2-4-8(9)11(12(13,14)15)18(10)17-7/h6,8-11,16-17H,2-5H2,1H3/t8?,9-,10?,11+/m1/s1.
What are the key properties of (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline?
(4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline has a molecular weight of 261.29 g/mol, XLogP of 2.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9S)-2-methyl-9-(trifluoromethyl)-1,3a,4,4a,5,6,7,8,8a,9-decahydropyrazolo[5,1-b]quinazoline is sourced from PubChem (CID 143778560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).