N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C21H17ClN6O4 — CID 19285549

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2Cl)n1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17ClN6O4/c22-16-6-2-1-5-15(16)13-26-12-10-20(25-26)23-21(29)17-9-11-27(24-17)14-32-19-8-4-3-7-18(19)28(30)31/h1-12H,13-14H2,(H,23,25,29)
InChIKeyGVMBKXVWNRUPFI-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.98
Rot. Bonds8

About N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19285549) has the molecular formula C21H17ClN6O4 and a molecular weight of 452.86 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19285549
Molecular FormulaC21H17ClN6O4
Molecular Weight452.86 g/mol
Exact Mass452.10
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2Cl)n1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17ClN6O4/c22-16-6-2-1-5-15(16)13-26-12-10-20(25-26)23-21(29)17-9-11-27(24-17)14-32-19-8-4-3-7-18(19)28(30)31/h1-12H,13-14H2,(H,23,25,29)
InChIKeyGVMBKXVWNRUPFI-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-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274016
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19285284
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274093
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276876
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19273946

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19285549) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2ccccc2Cl)n1)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is GVMBKXVWNRUPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O4/c22-16-6-2-1-5-15(16)13-26-12-10-20(25-26)23-21(29)17-9-11-27(24-17)14-32-19-8-4-3-7-18(19)28(30)31/h1-12H,13-14H2,(H,23,25,29).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-[1-[(2-chlorophenyl)methyl]pyrazol-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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19285549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).