1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide

C20H23ClN6O4 — CID 19278862

IUPAC1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)c(CN(C)C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)c1C
InChIInChI=1S/C20H23ClN6O4/c1-5-26-14(3)16(13(2)22-26)11-24(4)20(28)18-8-9-25(23-18)12-31-19-7-6-15(27(29)30)10-17(19)21/h6-10H,5,11-12H2,1-4H3
InChIKeyHOXQYQIHIIMLFZ-UHFFFAOYSA-N
MW446.90 g/mol
LogP3.59
Rot. Bonds8

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 19278862) has the molecular formula C20H23ClN6O4 and a molecular weight of 446.90 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID19278862
Molecular FormulaC20H23ClN6O4
Molecular Weight446.90 g/mol
Exact Mass446.15
IUPAC Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)c(CN(C)C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)c1C
InChIInChI=1S/C20H23ClN6O4/c1-5-26-14(3)16(13(2)22-26)11-24(4)20(28)18-8-9-25(23-18)12-31-19-7-6-15(27(29)30)10-17(19)21/h6-10H,5,11-12H2,1-4H3
InChIKeyHOXQYQIHIIMLFZ-UHFFFAOYSA-N
XLogP3.59
TPSA108.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278866
1-[(3-chlorophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278841
1-[(2,4-difluorophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19279011
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276749
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19454073
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethylpyrazole-3-carboxamide
CID 19575675
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(4-chloro-3-methylphenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278680

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide (CID 19278862) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide is CCn1nc(C)c(CN(C)C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)c1C.
What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is HOXQYQIHIIMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O4/c1-5-26-14(3)16(13(2)22-26)11-24(4)20(28)18-8-9-25(23-18)12-31-19-7-6-15(27(29)30)10-17(19)21/h6-10H,5,11-12H2,1-4H3.
What are the key properties of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide?
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 446.90 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19278862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).