[3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine

C19H25F6N7O2 — CID 144720894

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine
SMILESCN1CCCn2nc(C(NN)NN)cc2C1.O=COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F6O2.C9H19N7/c11-9(12,13)7-1-6(4-18-5-17)2-8(3-7)10(14,15)16;1-15-3-2-4-16-7(6-15)5-8(14-16)9(12-10)13-11/h1-3,5H,4H2;5,9,12-13H,2-4,6,10-11H2,1H3
InChIKeyVHYUQUYNMTXBNO-UHFFFAOYSA-N
MW497.44 g/mol
LogP2.04
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine

[3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine (PubChem CID 144720894) has the molecular formula C19H25F6N7O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine
PubChem CID144720894
Molecular FormulaC19H25F6N7O2
Molecular Weight497.44 g/mol
Exact Mass497.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine
SMILESCN1CCCn2nc(C(NN)NN)cc2C1.O=COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F6O2.C9H19N7/c11-9(12,13)7-1-6(4-18-5-17)2-8(3-7)10(14,15)16;1-15-3-2-4-16-7(6-15)5-8(14-16)9(12-10)13-11/h1-3,5H,4H2;5,9,12-13H,2-4,6,10-11H2,1H3
InChIKeyVHYUQUYNMTXBNO-UHFFFAOYSA-N
XLogP2.04
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
CID 144720733
[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 163916492
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460564
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 144720765
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700426
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(2,2,2-trifluoro-1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460595
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
[3,5-bis(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90462725
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 137119340
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700504
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700395
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(8-methyl-5,8-diazaspiro[3.5]nonane-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700508

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine (CID 144720894) is [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine is CN1CCCn2nc(C(NN)NN)cc2C1.O=COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine?
The InChIKey is VHYUQUYNMTXBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2.C9H19N7/c11-9(12,13)7-1-6(4-18-5-17)2-8(3-7)10(14,15)16;1-15-3-2-4-16-7(6-15)5-8(14-16)9(12-10)13-11/h1-3,5H,4H2;5,9,12-13H,2-4,6,10-11H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine?
[3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine has a molecular weight of 497.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl formate;[hydrazinyl-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]hydrazine is sourced from PubChem (CID 144720894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).