3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine

C16H22IN3O — CID 107958439

IUPAC3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine
SMILESCCOc1ccc(-n2nc(CC(C)(C)C)c(I)c2N)cc1
InChIInChI=1S/C16H22IN3O/c1-5-21-12-8-6-11(7-9-12)20-15(18)14(17)13(19-20)10-16(2,3)4/h6-9H,5,10,18H2,1-4H3
InChIKeyRPVRDEILNZGCMB-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.05
Rot. Bonds4

About 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine

3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine (PubChem CID 107958439) has the molecular formula C16H22IN3O and a molecular weight of 399.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine
PubChem CID107958439
Molecular FormulaC16H22IN3O
Molecular Weight399.28 g/mol
Exact Mass399.08
IUPAC Name3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine
SMILESCCOc1ccc(-n2nc(CC(C)(C)C)c(I)c2N)cc1
InChIInChI=1S/C16H22IN3O/c1-5-21-12-8-6-11(7-9-12)20-15(18)14(17)13(19-20)10-16(2,3)4/h6-9H,5,10,18H2,1-4H3
InChIKeyRPVRDEILNZGCMB-UHFFFAOYSA-N
XLogP4.05
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine 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

4-chloro-1-(4-ethoxyphenyl)-3-methylpyrazol-5-amine
CID 114020779
3-(aminomethyl)-1-(4-ethoxyphenyl)-6-methylpyridazin-4-one
CID 82420041
[1-(4-ethoxyphenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82196045
[1-(4-ethoxyphenyl)-5-propan-2-yltriazol-4-yl]methanamine
CID 82196030
1-(4-ethoxyphenyl)-3-N,3-N-diethyl-1,2,4-triazole-3,5-diamine
CID 107958246
1-(4-ethoxyphenyl)-3-N,3-N-dimethyl-1,2,4-triazole-3,5-diamine
CID 107958243
3-(4-ethoxyphenyl)-1-phenylpyrazol-5-amine
CID 43336761
[1-(4-ethoxyphenyl)tetrazol-5-yl]methanamine;hydrochloride
CID 119106406
5-(4-ethoxyphenyl)-3-methylimidazol-4-amine
CID 62018469
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
[5-cyclopropyl-1-(4-ethoxyphenyl)triazol-4-yl]methanamine
CID 82196033
5-chloro-1-(4-ethoxyphenyl)-3-ethylpyrazole-4-carbonitrile
CID 107958515

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine?
The IUPAC name of 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine (CID 107958439) is 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine is CCOc1ccc(-n2nc(CC(C)(C)C)c(I)c2N)cc1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine?
The InChIKey is RPVRDEILNZGCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O/c1-5-21-12-8-6-11(7-9-12)20-15(18)14(17)13(19-20)10-16(2,3)4/h6-9H,5,10,18H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine?
3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine has a molecular weight of 399.28 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-1-(4-ethoxyphenyl)-4-iodopyrazol-5-amine is sourced from PubChem (CID 107958439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).