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

C23H17Cl3FN3O2S — CID 19483465

IUPACN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cc(OCc2csc(C(=O)Nc3nn(Cc4ccc(F)cc4Cl)cc3Cl)c2)ccc1Cl
InChIInChI=1S/C23H17Cl3FN3O2S/c1-13-6-17(4-5-18(13)24)32-11-14-7-21(33-12-14)23(31)28-22-20(26)10-30(29-22)9-15-2-3-16(27)8-19(15)25/h2-8,10,12H,9,11H2,1H3,(H,28,29,31)
InChIKeyATTRCVQFFVXJOE-UHFFFAOYSA-N
MW524.83 g/mol
LogP7.23
Rot. Bonds7

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

N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19483465) has the molecular formula C23H17Cl3FN3O2S and a molecular weight of 524.83 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19483465
Molecular FormulaC23H17Cl3FN3O2S
Molecular Weight524.83 g/mol
Exact Mass523.01
IUPAC NameN-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cc(OCc2csc(C(=O)Nc3nn(Cc4ccc(F)cc4Cl)cc3Cl)c2)ccc1Cl
InChIInChI=1S/C23H17Cl3FN3O2S/c1-13-6-17(4-5-18(13)24)32-11-14-7-21(33-12-14)23(31)28-22-20(26)10-30(29-22)9-15-2-3-16(27)8-19(15)25/h2-8,10,12H,9,11H2,1H3,(H,28,29,31)
InChIKeyATTRCVQFFVXJOE-UHFFFAOYSA-N
XLogP7.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483383
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495167
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491229
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490951
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493044
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19402766
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19417154
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471708
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469412
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469549
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471887

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19483465) is N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide is Cc1cc(OCc2csc(C(=O)Nc3nn(Cc4ccc(F)cc4Cl)cc3Cl)c2)ccc1Cl.
What is the InChIKey of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is ATTRCVQFFVXJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3FN3O2S/c1-13-6-17(4-5-18(13)24)32-11-14-7-21(33-12-14)23(31)28-22-20(26)10-30(29-22)9-15-2-3-16(27)8-19(15)25/h2-8,10,12H,9,11H2,1H3,(H,28,29,31).
What are the key properties of N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 524.83 g/mol, XLogP of 7.23, 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-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19483465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).