N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide

C16H11Cl2F2N3O2S — CID 19494537

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cc(Cn2cc(Cl)cn2)cs1
InChIInChI=1S/C16H11Cl2F2N3O2S/c17-10-5-21-23(7-10)6-9-3-14(26-8-9)15(24)22-11-1-2-13(12(18)4-11)25-16(19)20/h1-5,7-8,16H,6H2,(H,22,24)
InChIKeyGPXQPHGEPJQREJ-UHFFFAOYSA-N
MW418.25 g/mol
LogP5.15
Rot. Bonds6

About N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19494537) has the molecular formula C16H11Cl2F2N3O2S and a molecular weight of 418.25 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19494537
Molecular FormulaC16H11Cl2F2N3O2S
Molecular Weight418.25 g/mol
Exact Mass416.99
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cc(Cn2cc(Cl)cn2)cs1
InChIInChI=1S/C16H11Cl2F2N3O2S/c17-10-5-21-23(7-10)6-9-3-14(26-8-9)15(24)22-11-1-2-13(12(18)4-11)25-16(19)20/h1-5,7-8,16H,6H2,(H,22,24)
InChIKeyGPXQPHGEPJQREJ-UHFFFAOYSA-N
XLogP5.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.25
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chloropyrazol-1-yl)methyl]-N-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 19490676
4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)thiophene-2-carboxamide
CID 19490712
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494517
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494574
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471777
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469743
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493011
N-[4-(difluoromethoxy)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494949
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471677
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483618
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19495311
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 19490702

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19494537) is N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide is O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cc(Cn2cc(Cl)cn2)cs1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is GPXQPHGEPJQREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2N3O2S/c17-10-5-21-23(7-10)6-9-3-14(26-8-9)15(24)22-11-1-2-13(12(18)4-11)25-16(19)20/h1-5,7-8,16H,6H2,(H,22,24).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 418.25 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19494537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).