4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

C20H19Cl2N3O2 — CID 15008455

IUPAC4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)cc3)cc2)c1Cl
InChIInChI=1S/C20H19Cl2N3O2/c1-3-17-18(22)19(25(2)24-17)20(26)23-12-13-4-8-15(9-5-13)27-16-10-6-14(21)7-11-16/h4-11H,3,12H2,1-2H3,(H,23,26)
InChIKeyZCJYNFNJUQPDSI-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.01
Rot. Bonds6

About 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 15008455) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID15008455
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)cc3)cc2)c1Cl
InChIInChI=1S/C20H19Cl2N3O2/c1-3-17-18(22)19(25(2)24-17)20(26)23-12-13-4-8-15(9-5-13)27-16-10-6-14(21)7-11-16/h4-11H,3,12H2,1-2H3,(H,23,26)
InChIKeyZCJYNFNJUQPDSI-UHFFFAOYSA-N
XLogP5.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 15008455) is 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)cc3)cc2)c1Cl.
What is the InChIKey of 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is ZCJYNFNJUQPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-3-17-18(22)19(25(2)24-17)20(26)23-12-13-4-8-15(9-5-13)27-16-10-6-14(21)7-11-16/h4-11H,3,12H2,1-2H3,(H,23,26).
What are the key properties of 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 404.30 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 15008455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).