1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C21H28FN3O2 — CID 30544749

IUPAC1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
InChIInChI=1S/C21H28FN3O2/c1-15(2)27-14-6-13-23-21(26)20-18-7-4-3-5-8-19(18)25(24-20)17-11-9-16(22)10-12-17/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,26)
InChIKeyBAQPJYKQAZINEZ-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.83
Rot. Bonds7

About 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 30544749) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID30544749
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
InChIInChI=1S/C21H28FN3O2/c1-15(2)27-14-6-13-23-21(26)20-18-7-4-3-5-8-19(18)25(24-20)17-11-9-16(22)10-12-17/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,26)
InChIKeyBAQPJYKQAZINEZ-UHFFFAOYSA-N
XLogP3.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24605170
1-(4-fluorophenyl)-N-[3-[(1S)-1-phenylethoxy]propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25480531
1-(4-fluorophenyl)-N-(1-methoxypropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24639520
N-[3-(2-fluorophenoxy)propyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18288305
1-(4-fluorophenyl)-N-[4-(propylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55893431
1-(4-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24633446
1-(4-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30839353
1-(4-fluorophenyl)-N-[2-(furan-2-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24605231
1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 47017376
N-[4-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 41191360
N-(3-methoxypropyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30098859
N-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134036515

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 30544749) is 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CC(C)OCCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2.
What is the InChIKey of 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is BAQPJYKQAZINEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-15(2)27-14-6-13-23-21(26)20-18-7-4-3-5-8-19(18)25(24-20)17-11-9-16(22)10-12-17/h9-12,15H,3-8,13-14H2,1-2H3,(H,23,26).
What are the key properties of 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 373.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 30544749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).