4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline

C12H13Cl2N3O — CID 114273667

IUPAC4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline
SMILESCCCOc1cnn(-c2cc(Cl)c(Cl)cc2N)c1
InChIInChI=1S/C12H13Cl2N3O/c1-2-3-18-8-6-16-17(7-8)12-5-10(14)9(13)4-11(12)15/h4-7H,2-3,15H2,1H3
InChIKeyNAOPBBJIWKENLB-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.55
Rot. Bonds4

About 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline

4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline (PubChem CID 114273667) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline.

Molecular Properties

Compound Name4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline
PubChem CID114273667
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline
SMILESCCCOc1cnn(-c2cc(Cl)c(Cl)cc2N)c1
InChIInChI=1S/C12H13Cl2N3O/c1-2-3-18-8-6-16-17(7-8)12-5-10(14)9(13)4-11(12)15/h4-7H,2-3,15H2,1H3
InChIKeyNAOPBBJIWKENLB-UHFFFAOYSA-N
XLogP3.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline 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

2-chloro-6-(4-propoxypyrazol-1-yl)benzaldehyde
CID 114274082
[3-(4-propoxypyrazol-1-yl)-4-pyridinyl]methanol
CID 114274243
3-amino-6-(4-propoxypyrazol-1-yl)pyridine-2-carbonitrile
CID 114273674
4-propoxy-1-propylpyrazole
CID 116805185
[2-methyl-4-(4-propoxypyrazol-1-yl)phenyl]methanol
CID 114274121
3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid
CID 117229923
3,5-dichloro-4-(4-propan-2-yloxypyrazol-1-yl)aniline
CID 114273683
3-bromo-4-[(4-propoxypyrazol-1-yl)methyl]aniline
CID 114273765
4-chloro-1-[(4-propoxyphenoxy)methyl]pyrazol-3-amine
CID 19618327
1-methyl-4-(2-propoxyethoxy)pyrazole
CID 106458442
2-[4-(2-hydroxyethoxy)pyrazol-1-yl]phenol
CID 117230070
2-[1-(3-methoxyphenyl)pyrazol-4-yl]oxyethanamine
CID 117229758

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline?
The IUPAC name of 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline (CID 114273667) is 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline.
What is the SMILES notation for 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline?
The canonical SMILES for 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline is CCCOc1cnn(-c2cc(Cl)c(Cl)cc2N)c1.
What is the InChIKey of 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline?
The InChIKey is NAOPBBJIWKENLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-2-3-18-8-6-16-17(7-8)12-5-10(14)9(13)4-11(12)15/h4-7H,2-3,15H2,1H3.
What are the key properties of 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline?
4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline has a molecular weight of 286.16 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(4-propoxypyrazol-1-yl)aniline is sourced from PubChem (CID 114273667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).