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

C20H23F3N4O2 — CID 95108142

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)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)/t17-/m0/s1
InChIKeyOSAZRZPSNVZAKC-KRWDZBQOSA-N
MW408.42 g/mol
LogP3.66
Rot. Bonds3

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

N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 95108142) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID95108142
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)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)/t17-/m0/s1
InChIKeyOSAZRZPSNVZAKC-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 95108142) is N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is O=C(NC[C@@H]1CCCO1)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is OSAZRZPSNVZAKC-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N-[[(2S)-oxolan-2-yl]methyl]-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-[[(2S)-oxolan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 95108142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).