2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C17H20F3N3 — CID 11393128

IUPAC2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccc(C(F)(F)F)cc1)CCNCC2
InChIInChI=1S/C17H20F3N3/c1-11(2)23-16(14-7-9-21-10-8-15(14)22-23)12-3-5-13(6-4-12)17(18,19)20/h3-6,11,21H,7-10H2,1-2H3
InChIKeyKMWKKNKEWFFTPO-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.84
Rot. Bonds2

About 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 11393128) has the molecular formula C17H20F3N3 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID11393128
Molecular FormulaC17H20F3N3
Molecular Weight323.36 g/mol
Exact Mass323.16
IUPAC Name2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccc(C(F)(F)F)cc1)CCNCC2
InChIInChI=1S/C17H20F3N3/c1-11(2)23-16(14-7-9-21-10-8-15(14)22-23)12-3-5-13(6-4-12)17(18,19)20/h3-6,11,21H,7-10H2,1-2H3
InChIKeyKMWKKNKEWFFTPO-UHFFFAOYSA-N
XLogP3.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11151899
CID 11151899
CID 11288612
CID 11288612
CID 11380477
CID 11380477
CID 11391654
CID 11391654
CID 11414582
CID 11414582
CID 11425677
CID 11425677
CID 24873257
CID 24873257
CID 24873261
CID 24873261

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 11393128) is 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC(C)n1nc2c(c1-c1ccc(C(F)(F)F)cc1)CCNCC2.
What is the InChIKey of 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is KMWKKNKEWFFTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3/c1-11(2)23-16(14-7-9-21-10-8-15(14)22-23)12-3-5-13(6-4-12)17(18,19)20/h3-6,11,21H,7-10H2,1-2H3.
What are the key properties of 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 323.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 11393128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).