2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide

C21H17Cl2F4N3O4S — CID 19535873

IUPAC2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
SMILESCOc1cc(NC(=O)C(C)n2nc(C(F)F)c(Cl)c2C(F)F)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H17Cl2F4N3O4S/c1-10(30-18(20(26)27)16(23)17(29-30)19(24)25)21(31)28-12-7-13(34-2)9-15(8-12)35(32,33)14-5-3-11(22)4-6-14/h3-10,19-20H,1-2H3,(H,28,31)
InChIKeyTXIWRYRCCWSTSS-UHFFFAOYSA-N
MW554.35 g/mol
LogP6.11
Rot. Bonds8

About 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide

2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide (PubChem CID 19535873) has the molecular formula C21H17Cl2F4N3O4S and a molecular weight of 554.35 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
PubChem CID19535873
Molecular FormulaC21H17Cl2F4N3O4S
Molecular Weight554.35 g/mol
Exact Mass553.03
IUPAC Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
SMILESCOc1cc(NC(=O)C(C)n2nc(C(F)F)c(Cl)c2C(F)F)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H17Cl2F4N3O4S/c1-10(30-18(20(26)27)16(23)17(29-30)19(24)25)21(31)28-12-7-13(34-2)9-15(8-12)35(32,33)14-5-3-11(22)4-6-14/h3-10,19-20H,1-2H3,(H,28,31)
InChIKeyTXIWRYRCCWSTSS-UHFFFAOYSA-N
XLogP6.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.35
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516690
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535905
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(4-ethoxyphenyl)propanamide
CID 19535701
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 19535671
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-hydroxyphenyl)propanamide
CID 19535669
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 19535692
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535784
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267765
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19543847
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19535845
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19554290
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 17026778

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide?
The IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide (CID 19535873) is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide.
What is the SMILES notation for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide?
The canonical SMILES for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide is COc1cc(NC(=O)C(C)n2nc(C(F)F)c(Cl)c2C(F)F)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide?
The InChIKey is TXIWRYRCCWSTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F4N3O4S/c1-10(30-18(20(26)27)16(23)17(29-30)19(24)25)21(31)28-12-7-13(34-2)9-15(8-12)35(32,33)14-5-3-11(22)4-6-14/h3-10,19-20H,1-2H3,(H,28,31).
What are the key properties of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide?
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide has a molecular weight of 554.35 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide is sourced from PubChem (CID 19535873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).