N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide

C19H16ClN5O3 — CID 5151953

IUPACN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClN5O3/c1-13-17(18(20)24(23-13)12-14-6-3-2-4-7-14)11-21-22-19(26)15-8-5-9-16(10-15)25(27)28/h2-11H,12H2,1H3,(H,22,26)
InChIKeyTYFBHKHGGMZGGH-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.57
Rot. Bonds6

About N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide

N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 5151953) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
PubChem CID5151953
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC NameN-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClN5O3/c1-13-17(18(20)24(23-13)12-14-6-3-2-4-7-14)11-21-22-19(26)15-8-5-9-16(10-15)25(27)28/h2-11H,12H2,1H3,(H,22,26)
InChIKeyTYFBHKHGGMZGGH-UHFFFAOYSA-N
XLogP3.57
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 3918515
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-[(E)-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 42995979

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide (CID 5151953) is N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide is Cc1nn(Cc2ccccc2)c(Cl)c1C=NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is TYFBHKHGGMZGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-13-17(18(20)24(23-13)12-14-6-3-2-4-7-14)11-21-22-19(26)15-8-5-9-16(10-15)25(27)28/h2-11H,12H2,1H3,(H,22,26).
What are the key properties of N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 397.82 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 5151953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).