7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline

C14H17F2N3 — CID 163536240

IUPAC7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline
SMILESCn1cc(C2=CC3CCCNC3C=C2C(F)F)cn1
InChIInChI=1S/C14H17F2N3/c1-19-8-10(7-18-19)11-5-9-3-2-4-17-13(9)6-12(11)14(15)16/h5-9,13-14,17H,2-4H2,1H3
InChIKeyDXEVYCYBNJWSIN-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.38
Rot. Bonds2

About 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline

7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline (PubChem CID 163536240) has the molecular formula C14H17F2N3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline.

Molecular Properties

Compound Name7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline
PubChem CID163536240
Molecular FormulaC14H17F2N3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline
SMILESCn1cc(C2=CC3CCCNC3C=C2C(F)F)cn1
InChIInChI=1S/C14H17F2N3/c1-19-8-10(7-18-19)11-5-9-3-2-4-17-13(9)6-12(11)14(15)16/h5-9,13-14,17H,2-4H2,1H3
InChIKeyDXEVYCYBNJWSIN-UHFFFAOYSA-N
XLogP2.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 86779459
4-[3,3-Difluoro-3-(1-methylpyrazol-4-yl)propyl]piperidine
CID 18187752
3-Fluoro-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidine
CID 70847466
(1S)-1-(1-benzylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-1-amine
CID 129067770
4-[4-[(3E,7E)-8-fluoro-4-methyl-5-methylidenenona-1,3,7-trien-2-yl]pyrazol-1-yl]piperidine
CID 144647186
(2R,5S)-5-[1-(2,2-difluoropropyl)pyrazol-4-yl]-2-methylpiperidine
CID 145069957
4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole
CID 145090712
7-(difluoromethyl)-1-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4,4a,8a-tetrahydro-2H-quinoline;ethane;hexane
CID 145090778
4-(2-Fluoro-3-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrazole
CID 145091013
1-(Difluoromethyl)-4-(4,6-dimethylcyclohexa-1,3-dien-1-yl)pyrazole
CID 145091909
5-(difluoromethyl)-2-fluoro-N-methyl-4-(1-methylpyrazol-4-yl)cyclohexa-1,5-dien-1-amine
CID 155072852
4,4-Difluoro-3-(1-methylpyrazol-4-yl)piperidine
CID 157045853

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline?
The IUPAC name of 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline (CID 163536240) is 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline.
What is the SMILES notation for 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline?
The canonical SMILES for 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline is Cn1cc(C2=CC3CCCNC3C=C2C(F)F)cn1.
What is the InChIKey of 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline?
The InChIKey is DXEVYCYBNJWSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3/c1-19-8-10(7-18-19)11-5-9-3-2-4-17-13(9)6-12(11)14(15)16/h5-9,13-14,17H,2-4H2,1H3.
What are the key properties of 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline?
7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline has a molecular weight of 265.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-1,2,3,4,4a,8a-hexahydroquinoline is sourced from PubChem (CID 163536240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).