N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide

C27H22FN3O2 — CID 155943122

IUPACN-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3ccccc3c2C)ccc1F
InChIInChI=1S/C27H22FN3O2/c1-17-14-19(12-13-23(17)28)25-20(16-31(30-25)21-8-4-3-5-9-21)15-29-27(32)26-18(2)22-10-6-7-11-24(22)33-26/h3-14,16H,15H2,1-2H3,(H,29,32)
InChIKeyWGECQDVMZVEMLO-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.97
Rot. Bonds5

About N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide

N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 155943122) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID155943122
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC NameN-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3ccccc3c2C)ccc1F
InChIInChI=1S/C27H22FN3O2/c1-17-14-19(12-13-23(17)28)25-20(16-31(30-25)21-8-4-3-5-9-21)15-29-27(32)26-18(2)22-10-6-7-11-24(22)33-26/h3-14,16H,15H2,1-2H3,(H,29,32)
InChIKeyWGECQDVMZVEMLO-UHFFFAOYSA-N
XLogP5.97
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 155942987
2,6-difluoro-N-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 4564606
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 110902400
N-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112806377
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
3-ethyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 8589814
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 8531491
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 46511717
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 29214008
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 35337998
3-(4-chlorophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19509375

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide (CID 155943122) is N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3ccccc3c2C)ccc1F.
What is the InChIKey of N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is WGECQDVMZVEMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-17-14-19(12-13-23(17)28)25-20(16-31(30-25)21-8-4-3-5-9-21)15-29-27(32)26-18(2)22-10-6-7-11-24(22)33-26/h3-14,16H,15H2,1-2H3,(H,29,32).
What are the key properties of N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide?
N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluoro-3-methylphenyl)-1-phenylpyrazol-4-yl]methyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155943122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).