1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one

C18H16ClN3O2 — CID 16584382

IUPAC1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
SMILESCNc1nn(-c2ccc(Cl)cc2)c2c1C(=O)CC(c1ccco1)C2
InChIInChI=1S/C18H16ClN3O2/c1-20-18-17-14(22(21-18)13-6-4-12(19)5-7-13)9-11(10-15(17)23)16-3-2-8-24-16/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyNOIOAGNLKNMVLA-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.07
Rot. Bonds3

About 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one

1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 16584382) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
PubChem CID16584382
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
SMILESCNc1nn(-c2ccc(Cl)cc2)c2c1C(=O)CC(c1ccco1)C2
InChIInChI=1S/C18H16ClN3O2/c1-20-18-17-14(22(21-18)13-6-4-12(19)5-7-13)9-11(10-15(17)23)16-3-2-8-24-16/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyNOIOAGNLKNMVLA-UHFFFAOYSA-N
XLogP4.07
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one (CID 16584382) is 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one is CNc1nn(-c2ccc(Cl)cc2)c2c1C(=O)CC(c1ccco1)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is NOIOAGNLKNMVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-20-18-17-14(22(21-18)13-6-4-12(19)5-7-13)9-11(10-15(17)23)16-3-2-8-24-16/h2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one?
1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 341.80 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16584382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).