2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline

C14H18N4O2 — CID 62588851

IUPAC2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCCCc1cn[nH]c1C
InChIInChI=1S/C14H18N4O2/c1-10-5-6-13(18(19)20)8-14(10)15-7-3-4-12-9-16-17-11(12)2/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyIVZUUKRKWPLBKF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.98
Rot. Bonds6

About 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline

2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline (PubChem CID 62588851) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
PubChem CID62588851
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCCCc1cn[nH]c1C
InChIInChI=1S/C14H18N4O2/c1-10-5-6-13(18(19)20)8-14(10)15-7-3-4-12-9-16-17-11(12)2/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyIVZUUKRKWPLBKF-UHFFFAOYSA-N
XLogP2.98
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline?
The IUPAC name of 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline (CID 62588851) is 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline.
What is the SMILES notation for 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline?
The canonical SMILES for 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCCCc1cn[nH]c1C.
What is the InChIKey of 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline?
The InChIKey is IVZUUKRKWPLBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-5-6-13(18(19)20)8-14(10)15-7-3-4-12-9-16-17-11(12)2/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline?
2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline has a molecular weight of 274.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline is sourced from PubChem (CID 62588851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).