N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide

C18H18Cl2N6O4 — CID 19278866

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(CN(C)C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)n1
InChIInChI=1S/C18H18Cl2N6O4/c1-3-24-9-14(20)16(22-24)10-23(2)18(27)15-6-7-25(21-15)11-30-17-5-4-12(26(28)29)8-13(17)19/h4-9H,3,10-11H2,1-2H3
InChIKeyFIRZSSJFDNRKBX-UHFFFAOYSA-N
MW453.29 g/mol
LogP3.62
Rot. Bonds8

About N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 19278866) has the molecular formula C18H18Cl2N6O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID19278866
Molecular FormulaC18H18Cl2N6O4
Molecular Weight453.29 g/mol
Exact Mass452.08
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(CN(C)C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)n1
InChIInChI=1S/C18H18Cl2N6O4/c1-3-24-9-14(20)16(22-24)10-23(2)18(27)15-6-7-25(21-15)11-30-17-5-4-12(26(28)29)8-13(17)19/h4-9H,3,10-11H2,1-2H3
InChIKeyFIRZSSJFDNRKBX-UHFFFAOYSA-N
XLogP3.62
TPSA108.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.62
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

1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278862
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19278387
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
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279060
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
1-[(2,4-dichlorophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278577
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278714
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449926
1-[(2,4-dimethylphenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278728
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide (CID 19278866) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide is CCn1cc(Cl)c(CN(C)C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is FIRZSSJFDNRKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O4/c1-3-24-9-14(20)16(22-24)10-23(2)18(27)15-6-7-25(21-15)11-30-17-5-4-12(26(28)29)8-13(17)19/h4-9H,3,10-11H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 453.29 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19278866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).