N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide

C20H19ClN4O4 — CID 1000465

IUPACN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H19ClN4O4/c1-4-24-13(3)19(12(2)23-24)20(26)22-15-9-16(25(27)28)11-18(10-15)29-17-7-5-14(21)6-8-17/h5-11H,4H2,1-3H3,(H,22,26)
InChIKeyPXDYSXUCEVHHKC-UHFFFAOYSA-N
MW414.85 g/mol
LogP5.13
Rot. Bonds6

About N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 1000465) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
PubChem CID1000465
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H19ClN4O4/c1-4-24-13(3)19(12(2)23-24)20(26)22-15-9-16(25(27)28)11-18(10-15)29-17-7-5-14(21)6-8-17/h5-11H,4H2,1-3H3,(H,22,26)
InChIKeyPXDYSXUCEVHHKC-UHFFFAOYSA-N
XLogP5.13
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide (CID 1000465) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide is CCn1nc(C)c(C(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is PXDYSXUCEVHHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-4-24-13(3)19(12(2)23-24)20(26)22-15-9-16(25(27)28)11-18(10-15)29-17-7-5-14(21)6-8-17/h5-11H,4H2,1-3H3,(H,22,26).
What are the key properties of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide?
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 414.85 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 1000465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).