[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate

C23H17ClN4O4 — CID 4552415

IUPAC[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1n[nH]c2ccccc12
InChIInChI=1S/C23H17ClN4O4/c24-15-9-7-14(8-10-15)18-12-19(20-6-3-11-31-20)28(27-18)21(29)13-32-23(30)22-16-4-1-2-5-17(16)25-26-22/h1-11,19H,12-13H2,(H,25,26)
InChIKeyZCWKDZMQCHDFPM-UHFFFAOYSA-N
MW448.87 g/mol
LogP4.34
Rot. Bonds5

About [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 4552415) has the molecular formula C23H17ClN4O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID4552415
Molecular FormulaC23H17ClN4O4
Molecular Weight448.87 g/mol
Exact Mass448.09
IUPAC Name[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1n[nH]c2ccccc12
InChIInChI=1S/C23H17ClN4O4/c24-15-9-7-14(8-10-15)18-12-19(20-6-3-11-31-20)28(27-18)21(29)13-32-23(30)22-16-4-1-2-5-17(16)25-26-22/h1-11,19H,12-13H2,(H,25,26)
InChIKeyZCWKDZMQCHDFPM-UHFFFAOYSA-N
XLogP4.34
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 4552415) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1n[nH]c2ccccc12.
What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is ZCWKDZMQCHDFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4/c24-15-9-7-14(8-10-15)18-12-19(20-6-3-11-31-20)28(27-18)21(29)13-32-23(30)22-16-4-1-2-5-17(16)25-26-22/h1-11,19H,12-13H2,(H,25,26).
What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 448.87 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 4552415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).