2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene

C19H21F6N3O3 — CID 144720765

IUPAC2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=CN1CCCn2nc(CO)cc2C1
InChIInChI=1S/C10H8F6O.C9H13N3O2/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;13-6-8-4-9-5-11(7-14)2-1-3-12(9)10-8/h2-4H,5H2,1H3;4,7,13H,1-3,5-6H2
InChIKeyLDOVVLQUXGTOTJ-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.61
Rot. Bonds4

About 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene

2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 144720765) has the molecular formula C19H21F6N3O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID144720765
Molecular FormulaC19H21F6N3O3
Molecular Weight453.38 g/mol
Exact Mass453.15
IUPAC Name2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=CN1CCCn2nc(CO)cc2C1
InChIInChI=1S/C10H8F6O.C9H13N3O2/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;13-6-8-4-9-5-11(7-14)2-1-3-12(9)10-8/h2-4H,5H2,1H3;4,7,13H,1-3,5-6H2
InChIKeyLDOVVLQUXGTOTJ-UHFFFAOYSA-N
XLogP3.61
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde
CID 144720722
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700504
[5-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91793262
[3,5-bis(trifluoromethyl)phenyl]methyl 2-bromo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90462725
1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 91797989
2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene
CID 144720743
[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
[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
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
CID 176895954
2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
CID 144720889
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(N'-hydroxycarbamimidoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 137119340

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene (CID 144720765) is 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene is COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=CN1CCCn2nc(CO)cc2C1.
What is the InChIKey of 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is LDOVVLQUXGTOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O.C9H13N3O2/c1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16;13-6-8-4-9-5-11(7-14)2-1-3-12(9)10-8/h2-4H,5H2,1H3;4,7,13H,1-3,5-6H2.
What are the key properties of 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene?
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 453.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 144720765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).