2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C17H21F3N6O2 — CID 91922449

IUPAC2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H21F3N6O2/c1-11-8-13(17(18,19)20)21-25(11)10-15(27)23-5-4-14-22-26(9-12-2-3-12)16(28)24(14)7-6-23/h8,12H,2-7,9-10H2,1H3
InChIKeyFTKZMMWEGGJHHF-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.06
Rot. Bonds4

About 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922449) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922449
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H21F3N6O2/c1-11-8-13(17(18,19)20)21-25(11)10-15(27)23-5-4-14-22-26(9-12-2-3-12)16(28)24(14)7-6-23/h8,12H,2-7,9-10H2,1H3
InChIKeyFTKZMMWEGGJHHF-UHFFFAOYSA-N
XLogP1.06
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922449) is 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is FTKZMMWEGGJHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-11-8-13(17(18,19)20)21-25(11)10-15(27)23-5-4-14-22-26(9-12-2-3-12)16(28)24(14)7-6-23/h8,12H,2-7,9-10H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 398.39 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).