N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide

C19H17ClN4O4 — CID 36643198

IUPACN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccnn2Cc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O4/c1-13-6-7-17(16(10-13)24(26)27)28-12-19(25)22-18-8-9-21-23(18)11-14-4-2-3-5-15(14)20/h2-10H,11-12H2,1H3,(H,22,25)
InChIKeySPNSEFPZLDVMKP-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.82
Rot. Bonds7

About N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide (PubChem CID 36643198) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide
PubChem CID36643198
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccnn2Cc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O4/c1-13-6-7-17(16(10-13)24(26)27)28-12-19(25)22-18-8-9-21-23(18)11-14-4-2-3-5-15(14)20/h2-10H,11-12H2,1H3,(H,22,25)
InChIKeySPNSEFPZLDVMKP-UHFFFAOYSA-N
XLogP3.82
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.82
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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Related Compounds

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methyl-3-nitrophenoxy)acetamide
CID 60518206
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 18193327
N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 55779760
2-(2-bromophenoxy)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 52542142
N-(2-chloro-3-pyridinyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560744
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methylphenyl)sulfanylacetamide
CID 52772463
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-iodophenoxy)acetamide
CID 36562769
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylbenzamide
CID 18193320
N-(2-chloro-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500579
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 9168457
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 24509765
N-[(2-chlorophenyl)methyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473645

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide (CID 36643198) is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide is Cc1ccc(OCC(=O)Nc2ccnn2Cc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide?
The InChIKey is SPNSEFPZLDVMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-13-6-7-17(16(10-13)24(26)27)28-12-19(25)22-18-8-9-21-23(18)11-14-4-2-3-5-15(14)20/h2-10H,11-12H2,1H3,(H,22,25).
What are the key properties of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide?
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide has a molecular weight of 400.82 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 36643198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).