(1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone

C12H13F3N4O — CID 2738511

IUPAC(1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
SMILESCc1cc(C(=O)N2C=CC(C(F)(F)F)=NCC2)nn1C
InChIInChI=1S/C12H13F3N4O/c1-8-7-9(17-18(8)2)11(20)19-5-3-10(12(13,14)15)16-4-6-19/h3,5,7H,4,6H2,1-2H3
InChIKeyFUGIZJKMKURLAT-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.70
Rot. Bonds1

About (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone

(1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone (PubChem CID 2738511) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
PubChem CID2738511
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone
SMILESCc1cc(C(=O)N2C=CC(C(F)(F)F)=NCC2)nn1C
InChIInChI=1S/C12H13F3N4O/c1-8-7-9(17-18(8)2)11(20)19-5-3-10(12(13,14)15)16-4-6-19/h3,5,7H,4,6H2,1-2H3
InChIKeyFUGIZJKMKURLAT-UHFFFAOYSA-N
XLogP1.70
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone (CID 2738511) is (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone is Cc1cc(C(=O)N2C=CC(C(F)(F)F)=NCC2)nn1C.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone?
The InChIKey is FUGIZJKMKURLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-8-7-9(17-18(8)2)11(20)19-5-3-10(12(13,14)15)16-4-6-19/h3,5,7H,4,6H2,1-2H3.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone has a molecular weight of 286.26 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-[5-(trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]methanone is sourced from PubChem (CID 2738511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).