3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one

C23H23ClF3N7O3 — CID 118394518

IUPAC3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)c(Cl)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H23ClF3N7O3/c24-16-11-14(1-3-20(16)37-23(25,26)27)2-4-21(35)32-7-5-15-12-18(30-34(15)10-9-32)22(36)33-8-6-17-19(13-33)29-31-28-17/h1,3,11-12H,2,4-10,13H2,(H,28,29,31)
InChIKeyJGLOZZNBXVELFE-UHFFFAOYSA-N
MW537.93 g/mol
LogP2.77
Rot. Bonds5

About 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one

3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one (PubChem CID 118394518) has the molecular formula C23H23ClF3N7O3 and a molecular weight of 537.93 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one
PubChem CID118394518
Molecular FormulaC23H23ClF3N7O3
Molecular Weight537.93 g/mol
Exact Mass537.15
IUPAC Name3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)c(Cl)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H23ClF3N7O3/c24-16-11-14(1-3-20(16)37-23(25,26)27)2-4-21(35)32-7-5-15-12-18(30-34(15)10-9-32)22(36)33-8-6-17-19(13-33)29-31-28-17/h1,3,11-12H,2,4-10,13H2,(H,28,29,31)
InChIKeyJGLOZZNBXVELFE-UHFFFAOYSA-N
XLogP2.77
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one?
The IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one (CID 118394518) is 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)c(Cl)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one?
The InChIKey is JGLOZZNBXVELFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N7O3/c24-16-11-14(1-3-20(16)37-23(25,26)27)2-4-21(35)32-7-5-15-12-18(30-34(15)10-9-32)22(36)33-8-6-17-19(13-33)29-31-28-17/h1,3,11-12H,2,4-10,13H2,(H,28,29,31).
What are the key properties of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one?
3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one has a molecular weight of 537.93 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]propan-1-one is sourced from PubChem (CID 118394518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).