N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C18H21F3N4O2 — CID 53186351

IUPACN-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCOCCNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H21F3N4O2/c1-27-10-7-22-17(26)24-8-2-9-25-15(12-24)11-16(23-25)13-3-5-14(6-4-13)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3,(H,22,26)
InChIKeyOZYYDLUUVQQAJZ-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.13
Rot. Bonds4

About N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 53186351) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID53186351
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC NameN-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCOCCNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H21F3N4O2/c1-27-10-7-22-17(26)24-8-2-9-25-15(12-24)11-16(23-25)13-3-5-14(6-4-13)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3,(H,22,26)
InChIKeyOZYYDLUUVQQAJZ-UHFFFAOYSA-N
XLogP3.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10323022, Example 645
CID 71470755
US10323022, Example 640
CID 71470757
US10323022, Example 644
CID 118128407
US10323022, Example 639
CID 118128409
US10323022, Example 643
CID 118128610
N-[2-(3-phenylpyrazol-1-yl)ethyl]morpholine-4-carboxamide
CID 155513256
5-(ethoxyacetyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186282
5-(3-methoxypropanoyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186284
(E)-N-[2-[(1,5-dimethylpyrazol-3-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734275
2-methoxy-1-[2-phenyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-ethanone
CID 53014798
2-Methoxy-1-[2-(4-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53014800
2-methoxy-1-[2-(3-methylphenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-ethanone
CID 53014801

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 53186351) is N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is COCCNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is OZYYDLUUVQQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-27-10-7-22-17(26)24-8-2-9-25-15(12-24)11-16(23-25)13-3-5-14(6-4-13)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3,(H,22,26).
What are the key properties of N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 53186351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).