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

C20H23F3N4O2 — CID 53186349

IUPACN-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(NCC1CCCO1)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)15-6-4-14(5-7-15)18-11-16-13-26(8-2-9-27(16)25-18)19(28)24-12-17-3-1-10-29-17/h4-7,11,17H,1-3,8-10,12-13H2,(H,24,28)
InChIKeyOSAZRZPSNVZAKC-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.66
Rot. Bonds3

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

N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 53186349) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID53186349
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC NameN-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(NCC1CCCO1)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)15-6-4-14(5-7-15)18-11-16-13-26(8-2-9-27(16)25-18)19(28)24-12-17-3-1-10-29-17/h4-7,11,17H,1-3,8-10,12-13H2,(H,24,28)
InChIKeyOSAZRZPSNVZAKC-UHFFFAOYSA-N
XLogP3.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(ethoxyacetyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186282
2-(3-chlorophenyl)-N-(tetrahydro-2-furanylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
CID 53165114
N-[(Oxolan-2-YL)methyl]-2-(pyridin-4-YL)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carboxamide
CID 53165199
Ethyl 2-{[2-(4-ethylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carbonyl]amino}acetate
CID 53186352
2-(4-Ethylphenyl)-N-(2-methoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carboxamide
CID 53186353
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186348
N-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186351
Ethyl 2-{[2-(3,4-dimethylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carbonyl]amino}acetate
CID 53186358
2-methyl-N-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-1,4-oxazepane-4-carboxamide
CID 119067295
4-amino-1-[(2R,5S)-3,3-difluoro-5-[(1-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl)methyl]oxolan-2-yl]pyrimidin-2-one
CID 68391386
(11R)-11-(2,2-difluoroethoxy)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828888
(11S)-11-(2,2-difluoroethoxy)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828892

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 53186349) is N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is O=C(NCC1CCCO1)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is OSAZRZPSNVZAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)15-6-4-14(5-7-15)18-11-16-13-26(8-2-9-27(16)25-18)19(28)24-12-17-3-1-10-29-17/h4-7,11,17H,1-3,8-10,12-13H2,(H,24,28).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 53186349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).