2-[3-(4-chloropyrazol-1-yl)propoxy]aniline

C12H14ClN3O — CID 54909442

IUPAC2-[3-(4-chloropyrazol-1-yl)propoxy]aniline
SMILESNc1ccccc1OCCCn1cc(Cl)cn1
InChIInChI=1S/C12H14ClN3O/c13-10-8-15-16(9-10)6-3-7-17-12-5-2-1-4-11(12)14/h1-2,4-5,8-9H,3,6-7,14H2
InChIKeyDKGNRNNWZXWXTI-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.59
Rot. Bonds5

About 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline

2-[3-(4-chloropyrazol-1-yl)propoxy]aniline (PubChem CID 54909442) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline.

Molecular Properties

Compound Name2-[3-(4-chloropyrazol-1-yl)propoxy]aniline
PubChem CID54909442
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-[3-(4-chloropyrazol-1-yl)propoxy]aniline
SMILESNc1ccccc1OCCCn1cc(Cl)cn1
InChIInChI=1S/C12H14ClN3O/c13-10-8-15-16(9-10)6-3-7-17-12-5-2-1-4-11(12)14/h1-2,4-5,8-9H,3,6-7,14H2
InChIKeyDKGNRNNWZXWXTI-UHFFFAOYSA-N
XLogP2.59
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid
CID 55179546
1-[3-(2-aminophenoxy)propyl]pyrazole-4-carboxamide
CID 64782555
1-[2-(2-bromophenoxy)ethyl]-4-chloropyrazole
CID 169336743
4-chloro-1-[2-(2-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
CID 168514051
2-(1-butylpyrazol-4-yl)oxyaniline
CID 166174631
N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 62442705
1-[2-(4-chloropyrazol-1-yl)ethyl]pyrazol-4-amine
CID 62139555
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(2-methylphenoxy)acetamide
CID 19331958
4-chloro-1-[2-(3-chlorophenoxy)ethyl]pyrazole
CID 52731677
1-[2-(2-iodophenoxy)ethyl]pyrazol-4-amine
CID 62139197
1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole
CID 50999725
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline?
The IUPAC name of 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline (CID 54909442) is 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline.
What is the SMILES notation for 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline?
The canonical SMILES for 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline is Nc1ccccc1OCCCn1cc(Cl)cn1.
What is the InChIKey of 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline?
The InChIKey is DKGNRNNWZXWXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-10-8-15-16(9-10)6-3-7-17-12-5-2-1-4-11(12)14/h1-2,4-5,8-9H,3,6-7,14H2.
What are the key properties of 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline?
2-[3-(4-chloropyrazol-1-yl)propoxy]aniline has a molecular weight of 251.72 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloropyrazol-1-yl)propoxy]aniline is sourced from PubChem (CID 54909442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).