4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline

C14H18ClN3O — CID 55038695

IUPAC4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
SMILESCc1nn(CCCOc2ccc(N)cc2)c(C)c1Cl
InChIInChI=1S/C14H18ClN3O/c1-10-14(15)11(2)18(17-10)8-3-9-19-13-6-4-12(16)5-7-13/h4-7H,3,8-9,16H2,1-2H3
InChIKeyBEWFTLIIRQMFSD-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.20
Rot. Bonds5

About 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline

4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline (PubChem CID 55038695) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
PubChem CID55038695
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
SMILESCc1nn(CCCOc2ccc(N)cc2)c(C)c1Cl
InChIInChI=1S/C14H18ClN3O/c1-10-14(15)11(2)18(17-10)8-3-9-19-13-6-4-12(16)5-7-13/h4-7H,3,8-9,16H2,1-2H3
InChIKeyBEWFTLIIRQMFSD-UHFFFAOYSA-N
XLogP3.20
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline?
The IUPAC name of 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline (CID 55038695) is 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline.
What is the SMILES notation for 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline?
The canonical SMILES for 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline is Cc1nn(CCCOc2ccc(N)cc2)c(C)c1Cl.
What is the InChIKey of 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline?
The InChIKey is BEWFTLIIRQMFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10-14(15)11(2)18(17-10)8-3-9-19-13-6-4-12(16)5-7-13/h4-7H,3,8-9,16H2,1-2H3.
What are the key properties of 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline?
4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline has a molecular weight of 279.77 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline is sourced from PubChem (CID 55038695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).