N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C21H17BrN6O4 — CID 19274083

IUPACN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cc(Br)cn2)c1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17BrN6O4/c22-16-11-23-27(13-16)12-15-4-3-5-17(10-15)24-21(29)18-8-9-26(25-18)14-32-20-7-2-1-6-19(20)28(30)31/h1-11,13H,12,14H2,(H,24,29)
InChIKeyPZRIZRBSQQTLBD-UHFFFAOYSA-N
MW497.31 g/mol
LogP4.09
Rot. Bonds8

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

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274083) has the molecular formula C21H17BrN6O4 and a molecular weight of 497.31 g/mol. Its IUPAC name is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274083
Molecular FormulaC21H17BrN6O4
Molecular Weight497.31 g/mol
Exact Mass496.05
IUPAC NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(Cn2cc(Br)cn2)c1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17BrN6O4/c22-16-11-23-27(13-16)12-15-4-3-5-17(10-15)24-21(29)18-8-9-26(25-18)14-32-20-7-2-1-6-19(20)28(30)31/h1-11,13H,12,14H2,(H,24,29)
InChIKeyPZRIZRBSQQTLBD-UHFFFAOYSA-N
XLogP4.09
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 54.09
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-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277492
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274108
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
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-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274093
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19392669
1-[(2-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265254
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19276879
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274083) is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1cccc(Cn2cc(Br)cn2)c1)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is PZRIZRBSQQTLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6O4/c22-16-11-23-27(13-16)12-15-4-3-5-17(10-15)24-21(29)18-8-9-26(25-18)14-32-20-7-2-1-6-19(20)28(30)31/h1-11,13H,12,14H2,(H,24,29).
What are the key properties of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 497.31 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).