N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide

C14H15N5O5 — CID 7028277

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide
SMILESCCn1cc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C14H15N5O5/c1-3-17-8-10(7-16-17)6-15-14(20)11-4-12(18(21)22)9(2)13(5-11)19(23)24/h4-5,7-8H,3,6H2,1-2H3,(H,15,20)
InChIKeyJMEGYQFHOWRXCK-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.96
Rot. Bonds6

About N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide

N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 7028277) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide
PubChem CID7028277
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide
SMILESCCn1cc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C14H15N5O5/c1-3-17-8-10(7-16-17)6-15-14(20)11-4-12(18(21)22)9(2)13(5-11)19(23)24/h4-5,7-8H,3,6H2,1-2H3,(H,15,20)
InChIKeyJMEGYQFHOWRXCK-UHFFFAOYSA-N
XLogP1.96
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide (CID 7028277) is N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide is CCn1cc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is JMEGYQFHOWRXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5/c1-3-17-8-10(7-16-17)6-15-14(20)11-4-12(18(21)22)9(2)13(5-11)19(23)24/h4-5,7-8H,3,6H2,1-2H3,(H,15,20).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide?
N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 333.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 7028277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).