N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide

C15H16ClN5O3 — CID 6866715

IUPACN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H16ClN5O3/c1-10-7-11(2)20(19-10)6-5-15(22)18-17-9-12-3-4-13(16)14(8-12)21(23)24/h3-4,7-9H,5-6H2,1-2H3,(H,18,22)/b17-9+
InChIKeyKOYMXWVNMDLVQN-RQZCQDPDSA-N
MW349.78 g/mol
LogP2.60
Rot. Bonds6

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 6866715) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID6866715
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H16ClN5O3/c1-10-7-11(2)20(19-10)6-5-15(22)18-17-9-12-3-4-13(16)14(8-12)21(23)24/h3-4,7-9H,5-6H2,1-2H3,(H,18,22)/b17-9+
InChIKeyKOYMXWVNMDLVQN-RQZCQDPDSA-N
XLogP2.60
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide (CID 6866715) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is KOYMXWVNMDLVQN-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-10-7-11(2)20(19-10)6-5-15(22)18-17-9-12-3-4-13(16)14(8-12)21(23)24/h3-4,7-9H,5-6H2,1-2H3,(H,18,22)/b17-9+.
What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 349.78 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 6866715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).