N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide

C25H21ClN4O4 — CID 56513352

IUPACN-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide
SMILESCC(=O)Nc1ccc(Cl)c(NCC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)c1
InChIInChI=1S/C25H21ClN4O4/c1-15(31)28-17-8-9-18(26)19(12-17)27-14-25(32)30-21(23-7-4-10-33-23)13-20(29-30)24-11-16-5-2-3-6-22(16)34-24/h2-12,21,27H,13-14H2,1H3,(H,28,31)
InChIKeyFHHLYJJCFPBOTQ-UHFFFAOYSA-N
MW476.92 g/mol
LogP5.43
Rot. Bonds6

About N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide

N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide (PubChem CID 56513352) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide
PubChem CID56513352
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC NameN-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide
SMILESCC(=O)Nc1ccc(Cl)c(NCC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)c1
InChIInChI=1S/C25H21ClN4O4/c1-15(31)28-17-8-9-18(26)19(12-17)27-14-25(32)30-21(23-7-4-10-33-23)13-20(29-30)24-11-16-5-2-3-6-22(16)34-24/h2-12,21,27H,13-14H2,1H3,(H,28,31)
InChIKeyFHHLYJJCFPBOTQ-UHFFFAOYSA-N
XLogP5.43
TPSA100.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide?
The IUPAC name of N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide (CID 56513352) is N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide.
What is the SMILES notation for N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide?
The canonical SMILES for N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide is CC(=O)Nc1ccc(Cl)c(NCC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)c1.
What is the InChIKey of N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide?
The InChIKey is FHHLYJJCFPBOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-15(31)28-17-8-9-18(26)19(12-17)27-14-25(32)30-21(23-7-4-10-33-23)13-20(29-30)24-11-16-5-2-3-6-22(16)34-24/h2-12,21,27H,13-14H2,1H3,(H,28,31).
What are the key properties of N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide?
N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide has a molecular weight of 476.92 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-4-chlorophenyl]acetamide is sourced from PubChem (CID 56513352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).