N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide

C18H19N7O4 — CID 6881305

IUPACN-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C18H19N7O4/c1-11-17(25(27)28)12(2)24(23-11)10-14-8-13(4-5-16(14)29-3)9-20-22-18(26)15-6-7-19-21-15/h4-9H,10H2,1-3H3,(H,19,21)(H,22,26)/b20-9+
InChIKeyMSZJRTDXXLPNIR-AWQFTUOYSA-N
MW397.40 g/mol
LogP1.95
Rot. Bonds7

About N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide

N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6881305) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6881305
Molecular FormulaC18H19N7O4
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC NameN-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C18H19N7O4/c1-11-17(25(27)28)12(2)24(23-11)10-14-8-13(4-5-16(14)29-3)9-20-22-18(26)15-6-7-19-21-15/h4-9H,10H2,1-3H3,(H,19,21)(H,22,26)/b20-9+
InChIKeyMSZJRTDXXLPNIR-AWQFTUOYSA-N
XLogP1.95
TPSA140.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide (CID 6881305) is N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is MSZJRTDXXLPNIR-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H19N7O4/c1-11-17(25(27)28)12(2)24(23-11)10-14-8-13(4-5-16(14)29-3)9-20-22-18(26)15-6-7-19-21-15/h4-9H,10H2,1-3H3,(H,19,21)(H,22,26)/b20-9+.
What are the key properties of N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6881305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).