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

C21H22FN3O2 — CID 24660256

IUPAC1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
InChIInChI=1S/C21H22FN3O2/c1-24(14-17-6-5-13-27-17)21(26)20-18-7-3-2-4-8-19(18)25(23-20)16-11-9-15(22)10-12-16/h5-6,9-13H,2-4,7-8,14H2,1H3
InChIKeyXZASQAUZOFVMNO-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.15
Rot. Bonds4

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

1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 24660256) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID24660256
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2
InChIInChI=1S/C21H22FN3O2/c1-24(14-17-6-5-13-27-17)21(26)20-18-7-3-2-4-8-19(18)25(23-20)16-11-9-15(22)10-12-16/h5-6,9-13H,2-4,7-8,14H2,1H3
InChIKeyXZASQAUZOFVMNO-UHFFFAOYSA-N
XLogP4.15
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 24660256) is 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CN(Cc1ccco1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2.
What is the InChIKey of 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is XZASQAUZOFVMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-24(14-17-6-5-13-27-17)21(26)20-18-7-3-2-4-8-19(18)25(23-20)16-11-9-15(22)10-12-16/h5-6,9-13H,2-4,7-8,14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 24660256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).