1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one

C23H17ClN2O3 — CID 53387040

IUPAC1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one
SMILESCC1C(C(=O)c2ccco2)=NN(c2ccc(Cl)cc2)C12CC(=O)c1ccccc12
InChIInChI=1S/C23H17ClN2O3/c1-14-21(22(28)20-7-4-12-29-20)25-26(16-10-8-15(24)9-11-16)23(14)13-19(27)17-5-2-3-6-18(17)23/h2-12,14H,13H2,1H3
InChIKeyGPOCTZIZJCTJKZ-UHFFFAOYSA-N
MW404.85 g/mol
LogP5.11
Rot. Bonds3

About 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one

1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one (PubChem CID 53387040) has the molecular formula C23H17ClN2O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one.

Molecular Properties

Compound Name1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one
PubChem CID53387040
Molecular FormulaC23H17ClN2O3
Molecular Weight404.85 g/mol
Exact Mass404.09
IUPAC Name1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one
SMILESCC1C(C(=O)c2ccco2)=NN(c2ccc(Cl)cc2)C12CC(=O)c1ccccc12
InChIInChI=1S/C23H17ClN2O3/c1-14-21(22(28)20-7-4-12-29-20)25-26(16-10-8-15(24)9-11-16)23(14)13-19(27)17-5-2-3-6-18(17)23/h2-12,14H,13H2,1H3
InChIKeyGPOCTZIZJCTJKZ-UHFFFAOYSA-N
XLogP5.11
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one?
The IUPAC name of 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one (CID 53387040) is 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one.
What is the SMILES notation for 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one?
The canonical SMILES for 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one is CC1C(C(=O)c2ccco2)=NN(c2ccc(Cl)cc2)C12CC(=O)c1ccccc12.
What is the InChIKey of 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one?
The InChIKey is GPOCTZIZJCTJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3/c1-14-21(22(28)20-7-4-12-29-20)25-26(16-10-8-15(24)9-11-16)23(14)13-19(27)17-5-2-3-6-18(17)23/h2-12,14H,13H2,1H3.
What are the key properties of 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one?
1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one has a molecular weight of 404.85 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-chlorophenyl)-3'-(furan-2-carbonyl)-4'-methylspiro[2H-indene-3,5'-4H-pyrazole]-1-one is sourced from PubChem (CID 53387040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).