9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

C19H21F3N4O — CID 134795616

IUPAC9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCn1nccc1CN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C19H21F3N4O/c1-25-16(6-8-23-25)12-26-9-3-7-18(13-26)11-17(24-27-18)14-4-2-5-15(10-14)19(20,21)22/h2,4-6,8,10H,3,7,9,11-13H2,1H3
InChIKeyJTSZJQTYLHNBSG-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.60
Rot. Bonds3

About 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene

9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (PubChem CID 134795616) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
PubChem CID134795616
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
SMILESCn1nccc1CN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C19H21F3N4O/c1-25-16(6-8-23-25)12-26-9-3-7-18(13-26)11-17(24-27-18)14-4-2-5-15(10-14)19(20,21)22/h2,4-6,8,10H,3,7,9,11-13H2,1H3
InChIKeyJTSZJQTYLHNBSG-UHFFFAOYSA-N
XLogP3.60
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-(3-{1-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine
CID 29149585
7-[(2-Methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
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9-[(1-Methylpyrrol-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134793673
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CID 134793697
Sdccgsbi-0662891.P001
CID 134789305
9-[(2-Methylpyrazol-3-yl)methyl]-3-pyridin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134792841
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CID 31134294
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CID 45184126
(3S*,4S*)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
CID 50957973
1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine
CID 121433129
2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine
CID 145023888

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene (CID 134795616) is 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is Cn1nccc1CN1CCCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1.
What is the InChIKey of 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
The InChIKey is JTSZJQTYLHNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-25-16(6-8-23-25)12-26-9-3-7-18(13-26)11-17(24-27-18)14-4-2-5-15(10-14)19(20,21)22/h2,4-6,8,10H,3,7,9,11-13H2,1H3.
What are the key properties of 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene?
9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene has a molecular weight of 378.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134795616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).