1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

C17H17ClN6O4 — CID 19276748

IUPAC1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
SMILESCc1c(CNC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)cnn1C
InChIInChI=1S/C17H17ClN6O4/c1-11-12(9-20-22(11)2)8-19-17(25)15-5-6-23(21-15)10-28-16-4-3-13(24(26)27)7-14(16)18/h3-7,9H,8,10H2,1-2H3,(H,19,25)
InChIKeyULFUFFMZFMRPST-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.45
Rot. Bonds7

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19276748) has the molecular formula C17H17ClN6O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
PubChem CID19276748
Molecular FormulaC17H17ClN6O4
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
SMILESCc1c(CNC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)cnn1C
InChIInChI=1S/C17H17ClN6O4/c1-11-12(9-20-22(11)2)8-19-17(25)15-5-6-23(21-15)10-28-16-4-3-13(24(26)27)7-14(16)18/h3-7,9H,8,10H2,1-2H3,(H,19,25)
InChIKeyULFUFFMZFMRPST-UHFFFAOYSA-N
XLogP2.45
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.45
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-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
1-[(2,4-dimethylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19582495
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276749
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19273684
1-[(2-chlorophenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19265151
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276862
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (CID 19276748) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is Cc1c(CNC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)cnn1C.
What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is ULFUFFMZFMRPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O4/c1-11-12(9-20-22(11)2)8-19-17(25)15-5-6-23(21-15)10-28-16-4-3-13(24(26)27)7-14(16)18/h3-7,9H,8,10H2,1-2H3,(H,19,25).
What are the key properties of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 404.81 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).