3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide

C21H18FN3O3S — CID 91816672

IUPAC3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)(c1ccco1)c1cccs1
InChIInChI=1S/C21H18FN3O3S/c1-25-17(12-16(24-25)14-6-8-15(22)9-7-14)20(26)23-13-21(27,18-4-2-10-28-18)19-5-3-11-29-19/h2-12,27H,13H2,1H3,(H,23,26)
InChIKeyZZDCDKAMPIJPFM-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.55
Rot. Bonds6

About 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 91816672) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide
PubChem CID91816672
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)(c1ccco1)c1cccs1
InChIInChI=1S/C21H18FN3O3S/c1-25-17(12-16(24-25)14-6-8-15(22)9-7-14)20(26)23-13-21(27,18-4-2-10-28-18)19-5-3-11-29-19/h2-12,27H,13H2,1H3,(H,23,26)
InChIKeyZZDCDKAMPIJPFM-UHFFFAOYSA-N
XLogP3.55
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 100688805
3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide
CID 126854749
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
3-(4-fluorophenyl)-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]-1-methylpyrazole-5-carboxamide
CID 71797339
N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2-methylbenzamide
CID 91816630
N-[(2S)-2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2-methylbenzamide
CID 100687429
N-[(2R)-2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1H-indole-2-carboxamide
CID 100687794
N-[(2R)-2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 100688916
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]acetamide
CID 91816673
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122264747
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]oxamide
CID 129416529
1-methyl-3-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 45497134

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide (CID 91816672) is 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)(c1ccco1)c1cccs1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is ZZDCDKAMPIJPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-25-17(12-16(24-25)14-6-8-15(22)9-7-14)20(26)23-13-21(27,18-4-2-10-28-18)19-5-3-11-29-19/h2-12,27H,13H2,1H3,(H,23,26).
What are the key properties of 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-(furan-2-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 91816672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).