3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one

C11H14F3N3O — CID 118491663

IUPAC3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
SMILESCc1[nH]nc2c1CN(C(=O)CC(F)(F)F)CCC2
InChIInChI=1S/C11H14F3N3O/c1-7-8-6-17(10(18)5-11(12,13)14)4-2-3-9(8)16-15-7/h2-6H2,1H3,(H,15,16)
InChIKeyJHHUIISZBIMCQL-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.95
Rot. Bonds1

About 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one

3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one (PubChem CID 118491663) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
PubChem CID118491663
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one
SMILESCc1[nH]nc2c1CN(C(=O)CC(F)(F)F)CCC2
InChIInChI=1S/C11H14F3N3O/c1-7-8-6-17(10(18)5-11(12,13)14)4-2-3-9(8)16-15-7/h2-6H2,1H3,(H,15,16)
InChIKeyJHHUIISZBIMCQL-UHFFFAOYSA-N
XLogP1.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

N-cycloheptyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide
CID 2392988
1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4,4-difluoropiperidine
CID 74239325
5-Acetyl-4,5,6,7-tetrahydro-3-(trifluoromethyl)pyrazolo-[4,3-C]-pyridine
CID 57373291
3-methyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepine
CID 117607566
3-iodo-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
CID 117611724
2-Methyl-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 117684397
3,3,3-Trifluoro-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118489259
3,3,3-Trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118491656
1-(3-Ethyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)-3,3,3-trifluoropropan-1-one
CID 118493336
3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
CID 123471158
1-(3-Ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3,3,3-trifluoropropan-1-one
CID 123528245
3,3,3-trifluoro-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
CID 130378123

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one (CID 118491663) is 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one is Cc1[nH]nc2c1CN(C(=O)CC(F)(F)F)CCC2.
What is the InChIKey of 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one?
The InChIKey is JHHUIISZBIMCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-7-8-6-17(10(18)5-11(12,13)14)4-2-3-9(8)16-15-7/h2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one?
3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one has a molecular weight of 261.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one is sourced from PubChem (CID 118491663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).