1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide

C28H24N4O3S — CID 55876505

IUPAC1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1cccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C28H24N4O3S/c33-27(30-17-23-11-5-13-35-23)22-10-4-9-21(15-22)16-29-28(34)24-19-32(18-20-7-2-1-3-8-20)31-26(24)25-12-6-14-36-25/h1-15,19H,16-18H2,(H,29,34)(H,30,33)
InChIKeyGZZHLDAFUJPKNE-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.11
Rot. Bonds9

About 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide

1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 55876505) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID55876505
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1cccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C28H24N4O3S/c33-27(30-17-23-11-5-13-35-23)22-10-4-9-21(15-22)16-29-28(34)24-19-32(18-20-7-2-1-3-8-20)31-26(24)25-12-6-14-36-25/h1-15,19H,16-18H2,(H,29,34)(H,30,33)
InChIKeyGZZHLDAFUJPKNE-UHFFFAOYSA-N
XLogP5.11
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 9360117
1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9208106
1-benzyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 46454982
1-benzyl-N'-(2-methylfuran-3-carbonyl)-3-thiophen-2-ylpyrazole-4-carbohydrazide
CID 9326455
1-benzyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55846538
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9480877
N-(3-anilinopropyl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56586324
1-benzyl-N-(oxolan-2-ylmethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 24624909
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
1-benzyl-N-(2-pyridin-2-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 29352915
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-2,5-dimethylthiophene-3-carboxamide
CID 55877532
N-(furan-2-ylmethyl)-3-[(1-thiophen-2-ylethylamino)methyl]benzamide
CID 84588055

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide (CID 55876505) is 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide is O=C(NCc1ccco1)c1cccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1.
What is the InChIKey of 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is GZZHLDAFUJPKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c33-27(30-17-23-11-5-13-35-23)22-10-4-9-21(15-22)16-29-28(34)24-19-32(18-20-7-2-1-3-8-20)31-26(24)25-12-6-14-36-25/h1-15,19H,16-18H2,(H,29,34)(H,30,33).
What are the key properties of 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55876505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).