5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide

C21H20ClF4N3O4 — CID 19468243

IUPAC5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)cc1OC
InChIInChI=1S/C21H20ClF4N3O4/c1-31-13-5-3-11(9-15(13)32-2)7-8-27-21(30)14-6-4-12(33-14)10-29-18(20(25)26)16(22)17(28-29)19(23)24/h3-6,9,19-20H,7-8,10H2,1-2H3,(H,27,30)
InChIKeySHQBKIZIBJNWHV-UHFFFAOYSA-N
MW489.85 g/mol
LogP5.04
Rot. Bonds10

About 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide

5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 19468243) has the molecular formula C21H20ClF4N3O4 and a molecular weight of 489.85 g/mol. Its IUPAC name is 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
PubChem CID19468243
Molecular FormulaC21H20ClF4N3O4
Molecular Weight489.85 g/mol
Exact Mass489.11
IUPAC Name5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)cc1OC
InChIInChI=1S/C21H20ClF4N3O4/c1-31-13-5-3-11(9-15(13)32-2)7-8-27-21(30)14-6-4-12(33-14)10-29-18(20(25)26)16(22)17(28-29)19(23)24/h3-6,9,19-20H,7-8,10H2,1-2H3,(H,27,30)
InChIKeySHQBKIZIBJNWHV-UHFFFAOYSA-N
XLogP5.04
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 19517423
methyl 2-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19413797
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414041
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 19468194
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19413942
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-cyanophenyl)furan-2-carboxamide
CID 19413858
5-[(4-chlorophenyl)sulfonylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 4104667
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19413856
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19413869
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19468113
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3252059
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylfuran-2-carboxamide
CID 84575585

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide (CID 19468243) is 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is COc1ccc(CCNC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)cc1OC.
What is the InChIKey of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The InChIKey is SHQBKIZIBJNWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O4/c1-31-13-5-3-11(9-15(13)32-2)7-8-27-21(30)14-6-4-12(33-14)10-29-18(20(25)26)16(22)17(28-29)19(23)24/h3-6,9,19-20H,7-8,10H2,1-2H3,(H,27,30).
What are the key properties of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide?
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 489.85 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 19468243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).