N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline

C15H17IN4O2 — CID 133386107

IUPACN-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCc1ccn(C2CCCC2)n1
InChIInChI=1S/C15H17IN4O2/c16-11-5-6-14(15(9-11)20(21)22)17-10-12-7-8-19(18-12)13-3-1-2-4-13/h5-9,13,17H,1-4,10H2
InChIKeyAACZHCFCMPEPLD-UHFFFAOYSA-N
MW412.23 g/mol
LogP4.12
Rot. Bonds5

About N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline

N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline (PubChem CID 133386107) has the molecular formula C15H17IN4O2 and a molecular weight of 412.23 g/mol. Its IUPAC name is N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline
PubChem CID133386107
Molecular FormulaC15H17IN4O2
Molecular Weight412.23 g/mol
Exact Mass412.04
IUPAC NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCc1ccn(C2CCCC2)n1
InChIInChI=1S/C15H17IN4O2/c16-11-5-6-14(15(9-11)20(21)22)17-10-12-7-8-19(18-12)13-3-1-2-4-13/h5-9,13,17H,1-4,10H2
InChIKeyAACZHCFCMPEPLD-UHFFFAOYSA-N
XLogP4.12
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline
CID 64800257
2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
CID 64801058
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 66065862
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 104952649
2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 64800838
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline
CID 107592054
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626027
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
1-cyclopropyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 115301485

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline?
The IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline (CID 133386107) is N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline.
What is the SMILES notation for N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline?
The canonical SMILES for N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline is O=[N+]([O-])c1cc(I)ccc1NCc1ccn(C2CCCC2)n1.
What is the InChIKey of N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline?
The InChIKey is AACZHCFCMPEPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN4O2/c16-11-5-6-14(15(9-11)20(21)22)17-10-12-7-8-19(18-12)13-3-1-2-4-13/h5-9,13,17H,1-4,10H2.
What are the key properties of N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline?
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline has a molecular weight of 412.23 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline is sourced from PubChem (CID 133386107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).