N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide

C22H16Cl2FN3O2S — CID 19469412

IUPACN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(COc2ccc(F)cc2)cs1
InChIInChI=1S/C22H16Cl2FN3O2S/c23-16-2-1-15(20(24)8-16)10-28-11-18(9-26-28)27-22(29)21-7-14(13-31-21)12-30-19-5-3-17(25)4-6-19/h1-9,11,13H,10,12H2,(H,27,29)
InChIKeyUZMFRGNSCUJPFK-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.27
Rot. Bonds7

About N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19469412) has the molecular formula C22H16Cl2FN3O2S and a molecular weight of 476.36 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19469412
Molecular FormulaC22H16Cl2FN3O2S
Molecular Weight476.36 g/mol
Exact Mass475.03
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(COc2ccc(F)cc2)cs1
InChIInChI=1S/C22H16Cl2FN3O2S/c23-16-2-1-15(20(24)8-16)10-28-11-18(9-26-28)27-22(29)21-7-14(13-31-21)12-30-19-5-3-17(25)4-6-19/h1-9,11,13H,10,12H2,(H,27,29)
InChIKeyUZMFRGNSCUJPFK-UHFFFAOYSA-N
XLogP6.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483383
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19469491
4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503406
4-[(4-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503285
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503362
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493100
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505236
4-[(4-chlorophenoxy)methyl]-N-[1-(methoxymethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 19503442
N-(1-benzylpyrazol-4-yl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490888
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19505306
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19483755
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19484402

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide (CID 19469412) is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(COc2ccc(F)cc2)cs1.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is UZMFRGNSCUJPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O2S/c23-16-2-1-15(20(24)8-16)10-28-11-18(9-26-28)27-22(29)21-7-14(13-31-21)12-30-19-5-3-17(25)4-6-19/h1-9,11,13H,10,12H2,(H,27,29).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 476.36 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19469412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).