N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide

C23H22ClN3O3 — CID 86968449

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
SMILESCC(C)OCc1c(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)oc2ccccc12
InChIInChI=1S/C23H22ClN3O3/c1-15(2)29-14-20-19-5-3-4-6-21(19)30-22(20)23(28)25-11-16-12-26-27(13-16)18-9-7-17(24)8-10-18/h3-10,12-13,15H,11,14H2,1-2H3,(H,25,28)
InChIKeyAIEXHKPOVJZSAN-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.13
Rot. Bonds7

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 86968449) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
PubChem CID86968449
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
SMILESCC(C)OCc1c(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)oc2ccccc12
InChIInChI=1S/C23H22ClN3O3/c1-15(2)29-14-20-19-5-3-4-6-21(19)30-22(20)23(28)25-11-16-12-26-27(13-16)18-9-7-17(24)8-10-18/h3-10,12-13,15H,11,14H2,1-2H3,(H,25,28)
InChIKeyAIEXHKPOVJZSAN-UHFFFAOYSA-N
XLogP5.13
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-benzofuran-2-carboxamide
CID 86968691
5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide
CID 86968268
N-(3-hydroxybutyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 111433556
N-[(4-chlorophenyl)methyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2511433
N-(3-hydroxy-4-methylpentyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 111461048
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 86935833
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
CID 24609791
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 86968649
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86968301
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide (CID 86968449) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide is CC(C)OCc1c(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)oc2ccccc12.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide?
The InChIKey is AIEXHKPOVJZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-15(2)29-14-20-19-5-3-4-6-21(19)30-22(20)23(28)25-11-16-12-26-27(13-16)18-9-7-17(24)8-10-18/h3-10,12-13,15H,11,14H2,1-2H3,(H,25,28).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86968449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).