N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide

C18H18BrFN6O4 — CID 19279060

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)n1
InChIInChI=1S/C18H18BrFN6O4/c1-3-24-9-13(19)15(22-24)10-23(2)18(27)14-6-7-25(21-14)11-30-17-8-12(20)4-5-16(17)26(28)29/h4-9H,3,10-11H2,1-2H3
InChIKeyQCEUODRDMAZGCO-UHFFFAOYSA-N
MW481.28 g/mol
LogP3.22
Rot. Bonds8

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 19279060) has the molecular formula C18H18BrFN6O4 and a molecular weight of 481.28 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID19279060
Molecular FormulaC18H18BrFN6O4
Molecular Weight481.28 g/mol
Exact Mass480.06
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)n1
InChIInChI=1S/C18H18BrFN6O4/c1-3-24-9-13(19)15(22-24)10-23(2)18(27)14-6-7-25(21-14)11-30-17-8-12(20)4-5-16(17)26(28)29/h4-9H,3,10-11H2,1-2H3
InChIKeyQCEUODRDMAZGCO-UHFFFAOYSA-N
XLogP3.22
TPSA108.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.28
LogP ≤ 53.22
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-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19280550
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278866
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278324
N-(1-ethyl-5-methylpyrazol-4-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276936
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276980
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276974
diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19280469
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-[(5-fluoro-2-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19280431
1-[(2,4-difluorophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19279011

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide (CID 19279060) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is QCEUODRDMAZGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN6O4/c1-3-24-9-13(19)15(22-24)10-23(2)18(27)14-6-7-25(21-14)11-30-17-8-12(20)4-5-16(17)26(28)29/h4-9H,3,10-11H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 481.28 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19279060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).