[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C15H17F3N4O2 — CID 86985248

IUPAC[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)10-21-4-2-5-22(7-6-21)14(23)12-9-11(19-20-12)13-3-1-8-24-13/h1,3,8-9H,2,4-7,10H2,(H,19,20)
InChIKeyOPRXGSXFVJQHID-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.38
Rot. Bonds3

About [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 86985248) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID86985248
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)10-21-4-2-5-22(7-6-21)14(23)12-9-11(19-20-12)13-3-1-8-24-13/h1,3,8-9H,2,4-7,10H2,(H,19,20)
InChIKeyOPRXGSXFVJQHID-UHFFFAOYSA-N
XLogP2.38
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(furan-2-yl)-1H-pyrazol-3-yl]-morpholin-4-ylmethanone
CID 35554692
1,4-diazepan-1-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone;hydrochloride
CID 119417177
(2-fluorophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 20910914
(4-tert-butylazepan-1-yl)-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 86962168
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759149
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 35555894
N-cyclopropyl-2-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]-2-oxoacetamide
CID 86992460
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 43056712
[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 51896797
[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 51896800
3-azabicyclo[4.1.0]heptan-3-yl-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 166245024
[5-(furan-2-yl)-1H-pyrazol-3-yl]-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 71801252

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 86985248) is [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(-c2ccco2)[nH]n1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OPRXGSXFVJQHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c16-15(17,18)10-21-4-2-5-22(7-6-21)14(23)12-9-11(19-20-12)13-3-1-8-24-13/h1,3,8-9H,2,4-7,10H2,(H,19,20).
What are the key properties of [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 342.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86985248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).