N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide

C22H15Cl2F2N3O2S — CID 19495167

IUPACN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(F)cc2Cl)cc1Cl)c1cc(COc2ccccc2F)cs1
InChIInChI=1S/C22H15Cl2F2N3O2S/c23-16-8-15(25)6-5-14(16)9-29-10-17(24)21(28-29)27-22(30)20-7-13(12-32-20)11-31-19-4-2-1-3-18(19)26/h1-8,10,12H,9,11H2,(H,27,28,30)
InChIKeyNOMYHLXKNFRLGW-UHFFFAOYSA-N
MW494.35 g/mol
LogP6.41
Rot. Bonds7

About N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide

N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19495167) has the molecular formula C22H15Cl2F2N3O2S and a molecular weight of 494.35 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19495167
Molecular FormulaC22H15Cl2F2N3O2S
Molecular Weight494.35 g/mol
Exact Mass493.02
IUPAC NameN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(F)cc2Cl)cc1Cl)c1cc(COc2ccccc2F)cs1
InChIInChI=1S/C22H15Cl2F2N3O2S/c23-16-8-15(25)6-5-14(16)9-29-10-17(24)21(28-29)27-22(30)20-7-13(12-32-20)11-31-19-4-2-1-3-18(19)26/h1-8,10,12H,9,11H2,(H,27,28,30)
InChIKeyNOMYHLXKNFRLGW-UHFFFAOYSA-N
XLogP6.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483465
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490951
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495129
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491229
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471708
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19503134
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493044
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19501357
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483406
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469549
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280091
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495003

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide (CID 19495167) is N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2Cl)cc1Cl)c1cc(COc2ccccc2F)cs1.
What is the InChIKey of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is NOMYHLXKNFRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F2N3O2S/c23-16-8-15(25)6-5-14(16)9-29-10-17(24)21(28-29)27-22(30)20-7-13(12-32-20)11-31-19-4-2-1-3-18(19)26/h1-8,10,12H,9,11H2,(H,27,28,30).
What are the key properties of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 494.35 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19495167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).