3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

C29H21Cl2FN4O3 — CID 1056794

IUPAC3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H21Cl2FN4O3/c30-24-13-8-20(15-25(24)31)29(38)35(17-23-7-4-14-39-23)18-28(37)33-27-16-26(19-5-2-1-3-6-19)34-36(27)22-11-9-21(32)10-12-22/h1-16H,17-18H2,(H,33,37)
InChIKeyAAZVQXDHELZXFE-UHFFFAOYSA-N
MW563.42 g/mol
LogP6.86
Rot. Bonds8

About 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 1056794) has the molecular formula C29H21Cl2FN4O3 and a molecular weight of 563.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID1056794
Molecular FormulaC29H21Cl2FN4O3
Molecular Weight563.42 g/mol
Exact Mass562.10
IUPAC Name3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H21Cl2FN4O3/c30-24-13-8-20(15-25(24)31)29(38)35(17-23-7-4-14-39-23)18-28(37)33-27-16-26(19-5-2-1-3-6-19)34-36(27)22-11-9-21(32)10-12-22/h1-16H,17-18H2,(H,33,37)
InChIKeyAAZVQXDHELZXFE-UHFFFAOYSA-N
XLogP6.86
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.42
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (CID 1056794) is 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is AAZVQXDHELZXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2FN4O3/c30-24-13-8-20(15-25(24)31)29(38)35(17-23-7-4-14-39-23)18-28(37)33-27-16-26(19-5-2-1-3-6-19)34-36(27)22-11-9-21(32)10-12-22/h1-16H,17-18H2,(H,33,37).
What are the key properties of 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 563.42 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 1056794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).