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

C17H17F3N4O3 — CID 19523730

IUPACN-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)16-11-6-2-1-3-8-13(11)23(22-16)10-15(25)21-12-7-4-5-9-14(12)24(26)27/h4-5,7,9H,1-3,6,8,10H2,(H,21,25)
InChIKeyAQPNMXNQAPHVFG-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.72
Rot. Bonds4

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

N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 19523730) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
PubChem CID19523730
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC NameN-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)16-11-6-2-1-3-8-13(11)23(22-16)10-15(25)21-12-7-4-5-9-14(12)24(26)27/h4-5,7,9H,1-3,6,8,10H2,(H,21,25)
InChIKeyAQPNMXNQAPHVFG-UHFFFAOYSA-N
XLogP3.72
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527286
N-pyridin-2-yl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 58267378
N-(5-chloro-2-hydroxyphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527312
N-(2,5-dichlorophenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129682
N-(4-ethylphenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523622
N-(3,4-dihydro-1H-isochromen-5-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 166283549
N,1-dimethyl-4-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]pyrazole-3-carboxamide
CID 19523830
N-(4-acetylphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129689
N-[4-(hydroxymethyl)-3-pyridinyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetamide
CID 138016938
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523703
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19523706
N-[2-methyl-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 51039463

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 19523730) is N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
The InChIKey is AQPNMXNQAPHVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c18-17(19,20)16-11-6-2-1-3-8-13(11)23(22-16)10-15(25)21-12-7-4-5-9-14(12)24(26)27/h4-5,7,9H,1-3,6,8,10H2,(H,21,25).
What are the key properties of N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?
N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 382.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 19523730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).