N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide

C21H21ClN4O4 — CID 31326245

IUPACN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C21H21ClN4O4/c1-13-17(14(2)25(23-13)11-16-6-4-5-7-18(16)22)12-24(3)21(28)15-8-9-19(26(29)30)20(27)10-15/h4-10,27H,11-12H2,1-3H3
InChIKeyMKHWTYWQECPCFA-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.09
Rot. Bonds6

About N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide (PubChem CID 31326245) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide
PubChem CID31326245
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C21H21ClN4O4/c1-13-17(14(2)25(23-13)11-16-6-4-5-7-18(16)22)12-24(3)21(28)15-8-9-19(26(29)30)20(27)10-15/h4-10,27H,11-12H2,1-3H3
InChIKeyMKHWTYWQECPCFA-UHFFFAOYSA-N
XLogP4.09
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide (CID 31326245) is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide?
The InChIKey is MKHWTYWQECPCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-13-17(14(2)25(23-13)11-16-6-4-5-7-18(16)22)12-24(3)21(28)15-8-9-19(26(29)30)20(27)10-15/h4-10,27H,11-12H2,1-3H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide?
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide has a molecular weight of 428.88 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 31326245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).