1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C18H17F2N3S — CID 3294740

IUPAC1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(-n2nc(Cc3cccs3)c3c2NCCCC3)c(F)c1
InChIInChI=1S/C18H17F2N3S/c19-12-6-7-17(15(20)10-12)23-18-14(5-1-2-8-21-18)16(22-23)11-13-4-3-9-24-13/h3-4,6-7,9-10,21H,1-2,5,8,11H2
InChIKeyVAZLJNLAFAZAOK-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.55
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3294740) has the molecular formula C18H17F2N3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3294740
Molecular FormulaC18H17F2N3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(-n2nc(Cc3cccs3)c3c2NCCCC3)c(F)c1
InChIInChI=1S/C18H17F2N3S/c19-12-6-7-17(15(20)10-12)23-18-14(5-1-2-8-21-18)16(22-23)11-13-4-3-9-24-13/h3-4,6-7,9-10,21H,1-2,5,8,11H2
InChIKeyVAZLJNLAFAZAOK-UHFFFAOYSA-N
XLogP4.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1-(4-methylphenyl)-4-(thiophen-3-YL)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135823711
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-thiophen-3-ylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136254237
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-thiophen-2-ylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136254238
1-phenyl-3-(thiophen-3-yl)-1H-pyrazol-5-amine
CID 43158972
N-cyclopentyl-2-(4-fluorophenyl)-3-thiophen-3-ylpyrazolo[1,5-a]pyridin-7-amine
CID 44439543
N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)thiophene-2-carboximidamide
CID 2322865
3-methyl-1-phenyl-4-(3-thienyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 135889033
{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl}[(3-methylthiophen-2-YL)methyl]propylamine
CID 42690463
2-[3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 45974243
1-(4-Fluorophenyl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135823669
1-(4-Fluorophenyl)-3-methyl-4-(thiophen-2-YL)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135823710
1-(4-Fluorophenyl)-3-methyl-4-(thiophen-3-YL)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135823712

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3294740) is 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Fc1ccc(-n2nc(Cc3cccs3)c3c2NCCCC3)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is VAZLJNLAFAZAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3S/c19-12-6-7-17(15(20)10-12)23-18-14(5-1-2-8-21-18)16(22-23)11-13-4-3-9-24-13/h3-4,6-7,9-10,21H,1-2,5,8,11H2.
What are the key properties of 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 345.42 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3294740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).