(1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

C15H19FN6O — CID 131685311

IUPAC(1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(N1CCCn2c(nnc2Cn2cccn2)C1)C1(F)CCC1
InChIInChI=1S/C15H19FN6O/c16-15(4-1-5-15)14(23)20-7-3-9-22-12(10-20)18-19-13(22)11-21-8-2-6-17-21/h2,6,8H,1,3-5,7,9-11H2
InChIKeyDFKOQWMBWCCBTR-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.15
Rot. Bonds3

About (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

(1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (PubChem CID 131685311) has the molecular formula C15H19FN6O and a molecular weight of 318.36 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
PubChem CID131685311
Molecular FormulaC15H19FN6O
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name(1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(N1CCCn2c(nnc2Cn2cccn2)C1)C1(F)CCC1
InChIInChI=1S/C15H19FN6O/c16-15(4-1-5-15)14(23)20-7-3-9-22-12(10-20)18-19-13(22)11-21-8-2-6-17-21/h2,6,8H,1,3-5,7,9-11H2
InChIKeyDFKOQWMBWCCBTR-UHFFFAOYSA-N
XLogP1.15
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone with MolForge

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Related Compounds

1-({4-methyl-5-[1-(1H-pyrazol-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
CID 72903138
4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72839333
3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72867169
4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72892221
4,4,4-trifluoro-N-{trans-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}butanamide
CID 91791680
4,4,4-trifluoro-1-[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 97122281
4,4,4-trifluoro-1-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 97122282
(1-Fluorocyclobutyl)-[3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131685305
2-Cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155857446
Cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869522
3-Fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 155870664
1-[(3,3-Difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one
CID 159487912

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (CID 131685311) is (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is O=C(N1CCCn2c(nnc2Cn2cccn2)C1)C1(F)CCC1.
What is the InChIKey of (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The InChIKey is DFKOQWMBWCCBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O/c16-15(4-1-5-15)14(23)20-7-3-9-22-12(10-20)18-19-13(22)11-21-8-2-6-17-21/h2,6,8H,1,3-5,7,9-11H2.
What are the key properties of (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
(1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone has a molecular weight of 318.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 131685311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).