N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide

C24H20Cl2FN3O2S — CID 19495003

IUPACN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(COc2ccccc2F)cs1
InChIInChI=1S/C24H20Cl2FN3O2S/c1-14-23(15(2)30(29-14)11-17-18(25)6-5-7-19(17)26)28-24(31)22-10-16(13-33-22)12-32-21-9-4-3-8-20(21)27/h3-10,13H,11-12H2,1-2H3,(H,28,31)
InChIKeyKJDMWJKYHRJKCL-UHFFFAOYSA-N
MW504.41 g/mol
LogP6.89
Rot. Bonds7

About N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19495003) has the molecular formula C24H20Cl2FN3O2S and a molecular weight of 504.41 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19495003
Molecular FormulaC24H20Cl2FN3O2S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(COc2ccccc2F)cs1
InChIInChI=1S/C24H20Cl2FN3O2S/c1-14-23(15(2)30(29-14)11-17-18(25)6-5-7-19(17)26)28-24(31)22-10-16(13-33-22)12-32-21-9-4-3-8-20(21)27/h3-10,13H,11-12H2,1-2H3,(H,28,31)
InChIKeyKJDMWJKYHRJKCL-UHFFFAOYSA-N
XLogP6.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469648
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496783
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495129
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503171
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19393652
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494890
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483759
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337724
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19393849
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19335561
N-(2,6-dibromo-4-fluorophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495008

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide (CID 19495003) is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(COc2ccccc2F)cs1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is KJDMWJKYHRJKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O2S/c1-14-23(15(2)30(29-14)11-17-18(25)6-5-7-19(17)26)28-24(31)22-10-16(13-33-22)12-32-21-9-4-3-8-20(21)27/h3-10,13H,11-12H2,1-2H3,(H,28,31).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 504.41 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19495003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).