N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide

C19H18ClF2N3O2S — CID 19469801

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1cc(COc2ccc(F)cc2F)cs1
InChIInChI=1S/C19H18ClF2N3O2S/c1-3-25-16(14(20)8-23-25)9-24(2)19(26)18-6-12(11-28-18)10-27-17-5-4-13(21)7-15(17)22/h4-8,11H,3,9-10H2,1-2H3
InChIKeyDJNCTNQBSJONBT-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.75
Rot. Bonds7

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide (PubChem CID 19469801) has the molecular formula C19H18ClF2N3O2S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide
PubChem CID19469801
Molecular FormulaC19H18ClF2N3O2S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1cc(COc2ccc(F)cc2F)cs1
InChIInChI=1S/C19H18ClF2N3O2S/c1-3-25-16(14(20)8-23-25)9-24(2)19(26)18-6-12(11-28-18)10-27-17-5-4-13(21)7-15(17)22/h4-8,11H,3,9-10H2,1-2H3
InChIKeyDJNCTNQBSJONBT-UHFFFAOYSA-N
XLogP4.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19499092
4-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19469644
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19464609
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469562
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19464554
4-[(2,4-difluorophenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 19469767
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503188
4-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19471628
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(2-fluorophenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19494987
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-[(2,4-difluorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279022
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491233
4-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19486645

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide (CID 19469801) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide is CCn1ncc(Cl)c1CN(C)C(=O)c1cc(COc2ccc(F)cc2F)cs1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is DJNCTNQBSJONBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2S/c1-3-25-16(14(20)8-23-25)9-24(2)19(26)18-6-12(11-28-18)10-27-17-5-4-13(21)7-15(17)22/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 425.89 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-difluorophenoxy)methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 19469801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).