N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C14H15N5O4 — CID 6874684

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C14H15N5O4/c1-9-12(19(21)22)13(18(2)17-9)14(20)16-15-8-10-4-6-11(23-3)7-5-10/h4-8H,1-3H3,(H,16,20)/b15-8+
InChIKeyKVECBUOTXLXSRZ-OVCLIPMQSA-N
MW317.31 g/mol
LogP1.41
Rot. Bonds5

About N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 6874684) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID6874684
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C14H15N5O4/c1-9-12(19(21)22)13(18(2)17-9)14(20)16-15-8-10-4-6-11(23-3)7-5-10/h4-8H,1-3H3,(H,16,20)/b15-8+
InChIKeyKVECBUOTXLXSRZ-OVCLIPMQSA-N
XLogP1.41
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 6874684) is N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is KVECBUOTXLXSRZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-9-12(19(21)22)13(18(2)17-9)14(20)16-15-8-10-4-6-11(23-3)7-5-10/h4-8H,1-3H3,(H,16,20)/b15-8+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 6874684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).