N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide

C19H16ClN5O4 — CID 1240252

IUPACN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN5O4/c1-13-15(19(20)24(23-13)14-7-3-2-4-8-14)11-21-22-18(26)12-29-17-10-6-5-9-16(17)25(27)28/h2-11H,12H2,1H3,(H,22,26)
InChIKeyKTTIJXPWQVYCJC-UHFFFAOYSA-N
MW413.82 g/mol
LogP3.27
Rot. Bonds7

About N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide

N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide (PubChem CID 1240252) has the molecular formula C19H16ClN5O4 and a molecular weight of 413.82 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
PubChem CID1240252
Molecular FormulaC19H16ClN5O4
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN5O4/c1-13-15(19(20)24(23-13)14-7-3-2-4-8-14)11-21-22-18(26)12-29-17-10-6-5-9-16(17)25(27)28/h2-11H,12H2,1H3,(H,22,26)
InChIKeyKTTIJXPWQVYCJC-UHFFFAOYSA-N
XLogP3.27
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenoxy)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 56663382
2-(2-bromo-4-nitrophenoxy)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 5442415
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 5445787
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-iodo-4-methoxyphenoxy)acetamide
CID 5440175
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5443754
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 1128810
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 6884361
N-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 2127415
N-[(Z)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 50856366
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 7334401

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide (CID 1240252) is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is Cc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is KTTIJXPWQVYCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4/c1-13-15(19(20)24(23-13)14-7-3-2-4-8-14)11-21-22-18(26)12-29-17-10-6-5-9-16(17)25(27)28/h2-11H,12H2,1H3,(H,22,26).
What are the key properties of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 413.82 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 1240252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).