N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide

C27H25N3O4 — CID 55613160

IUPACN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2Cc3ccccc3O2)c(OC)c1
InChIInChI=1S/C27H25N3O4/c1-32-20-12-13-22(25(15-20)33-2)26-23(17-30(29-26)19-9-4-3-5-10-19)27(31)28-16-21-14-18-8-6-7-11-24(18)34-21/h3-13,15,17,21H,14,16H2,1-2H3,(H,28,31)
InChIKeyYEIOQRYRYBCYDO-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.29
Rot. Bonds7

About N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 55613160) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID55613160
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2Cc3ccccc3O2)c(OC)c1
InChIInChI=1S/C27H25N3O4/c1-32-20-12-13-22(25(15-20)33-2)26-23(17-30(29-26)19-9-4-3-5-10-19)27(31)28-16-21-14-18-8-6-7-11-24(18)34-21/h3-13,15,17,21H,14,16H2,1-2H3,(H,28,31)
InChIKeyYEIOQRYRYBCYDO-UHFFFAOYSA-N
XLogP4.29
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 55613160) is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC2Cc3ccccc3O2)c(OC)c1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is YEIOQRYRYBCYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-32-20-12-13-22(25(15-20)33-2)26-23(17-30(29-26)19-9-4-3-5-10-19)27(31)28-16-21-14-18-8-6-7-11-24(18)34-21/h3-13,15,17,21H,14,16H2,1-2H3,(H,28,31).
What are the key properties of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55613160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).