N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

C18H23BrF3N5O — CID 19531188

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESCCn1cc(Br)c(CN(C)C(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1
InChIInChI=1S/C18H23BrF3N5O/c1-3-26-9-13(19)14(23-26)10-25(2)16(28)11-27-15-8-6-4-5-7-12(15)17(24-27)18(20,21)22/h9H,3-8,10-11H2,1-2H3
InChIKeyDHBNZWWSWBOQDA-UHFFFAOYSA-N
MW462.31 g/mol
LogP3.81
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 19531188) has the molecular formula C18H23BrF3N5O and a molecular weight of 462.31 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
PubChem CID19531188
Molecular FormulaC18H23BrF3N5O
Molecular Weight462.31 g/mol
Exact Mass461.10
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESCCn1cc(Br)c(CN(C)C(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1
InChIInChI=1S/C18H23BrF3N5O/c1-3-26-9-13(19)14(23-26)10-25(2)16(28)11-27-15-8-6-4-5-7-12(15)17(24-27)18(20,21)22/h9H,3-8,10-11H2,1-2H3
InChIKeyDHBNZWWSWBOQDA-UHFFFAOYSA-N
XLogP3.81
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 1129740
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523646
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-bromopyrazol-1-yl)-N-methylacetamide
CID 19531206
N-[(1-ethylpyrazol-3-yl)methyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523775
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 788042
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
1-[methyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]pyrazole-3-carboxamide
CID 67203547
N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1205173
N-(4-ethylphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523622
1-ethyl-N,N-dimethyl-4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]pyrazole-5-carboxamide
CID 19523854
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 4770398
N-butan-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 3136365

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 19531188) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is CCn1cc(Br)c(CN(C)C(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The InChIKey is DHBNZWWSWBOQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3N5O/c1-3-26-9-13(19)14(23-26)10-25(2)16(28)11-27-15-8-6-4-5-7-12(15)17(24-27)18(20,21)22/h9H,3-8,10-11H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 462.31 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 19531188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).