N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C21H17ClN6O4 — CID 19274093

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17ClN6O4/c22-16-13-27(12-15-6-2-1-3-7-15)25-20(16)23-21(29)17-10-11-26(24-17)14-32-19-9-5-4-8-18(19)28(30)31/h1-11,13H,12,14H2,(H,23,25,29)
InChIKeyFELNBEBPHUGWDH-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.98
Rot. Bonds8

About N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274093) has the molecular formula C21H17ClN6O4 and a molecular weight of 452.86 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274093
Molecular FormulaC21H17ClN6O4
Molecular Weight452.86 g/mol
Exact Mass452.10
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17ClN6O4/c22-16-13-27(12-15-6-2-1-3-7-15)25-20(16)23-21(29)17-10-11-26(24-17)14-32-19-9-5-4-8-18(19)28(30)31/h1-11,13H,12,14H2,(H,23,25,29)
InChIKeyFELNBEBPHUGWDH-UHFFFAOYSA-N
XLogP3.98
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276901
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19392669
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133
N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271177
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19400656
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273496
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277524
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274108
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19285549
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274093) is N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is FELNBEBPHUGWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O4/c22-16-13-27(12-15-6-2-1-3-7-15)25-20(16)23-21(29)17-10-11-26(24-17)14-32-19-9-5-4-8-18(19)28(30)31/h1-11,13H,12,14H2,(H,23,25,29).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 452.86 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).