N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C19H23F3N4O2 — CID 53186348

IUPACN-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCOCCCNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H23F3N4O2/c1-28-11-2-8-23-18(27)25-9-3-10-26-16(13-25)12-17(24-26)14-4-6-15(7-5-14)19(20,21)22/h4-7,12H,2-3,8-11,13H2,1H3,(H,23,27)
InChIKeyMVIXPKINIWVLQQ-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.52
Rot. Bonds5

About N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 53186348) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID53186348
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC NameN-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCOCCCNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H23F3N4O2/c1-28-11-2-8-23-18(27)25-9-3-10-26-16(13-25)12-17(24-26)14-4-6-15(7-5-14)19(20,21)22/h4-7,12H,2-3,8-11,13H2,1H3,(H,23,27)
InChIKeyMVIXPKINIWVLQQ-UHFFFAOYSA-N
XLogP3.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.52
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

2-Isopropyl-3-(4-trifluoromethyl-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11393128
N-[2-(3-phenylpyrazol-1-yl)ethyl]azepane-1-carboxamide
CID 155531818
N-carbamoyl-2-[3-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]propyl-methylamino]acetamide
CID 47525813
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
5-Cyclobutanecarbonyl-2-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine
CID 53186289
1-benzhydryl-3-(2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)urea
CID 71807794
(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341398
(11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341508
(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-(4-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53014800
Ethyl 2-{[2-(4-ethylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carbonyl]amino}acetate
CID 53186352

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 53186348) is N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is COCCCNC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is MVIXPKINIWVLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-28-11-2-8-23-18(27)25-9-3-10-26-16(13-25)12-17(24-26)14-4-6-15(7-5-14)19(20,21)22/h4-7,12H,2-3,8-11,13H2,1H3,(H,23,27).
What are the key properties of N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 53186348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).