N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C21H17ClN6O4 — CID 19274108

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17ClN6O4/c22-16-5-3-4-15(10-16)12-27-13-17(11-23-27)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)
InChIKeyBKPIUNSCLORVDL-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.98
Rot. Bonds8

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

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274108) has the molecular formula C21H17ClN6O4 and a molecular weight of 452.86 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274108
Molecular FormulaC21H17ClN6O4
Molecular Weight452.86 g/mol
Exact Mass452.10
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17ClN6O4/c22-16-5-3-4-15(10-16)12-27-13-17(11-23-27)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)
InChIKeyBKPIUNSCLORVDL-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

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-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274083
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277213
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269992
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275405
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274093
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 19473113
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
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19274518
N-(1-benzylpyrazol-4-yl)-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19397518

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274108) is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is BKPIUNSCLORVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O4/c22-16-5-3-4-15(10-16)12-27-13-17(11-23-27)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-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-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-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).