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

C14H18ClN3O — CID 62128994

IUPAC3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
SMILESCc1nn(CCCOc2cccc(N)c2)c(C)c1Cl
InChIInChI=1S/C14H18ClN3O/c1-10-14(15)11(2)18(17-10)7-4-8-19-13-6-3-5-12(16)9-13/h3,5-6,9H,4,7-8,16H2,1-2H3
InChIKeyOVMZICDCNTYLOL-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.20
Rot. Bonds5

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

3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline (PubChem CID 62128994) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
PubChem CID62128994
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
SMILESCc1nn(CCCOc2cccc(N)c2)c(C)c1Cl
InChIInChI=1S/C14H18ClN3O/c1-10-14(15)11(2)18(17-10)7-4-8-19-13-6-3-5-12(16)9-13/h3,5-6,9H,4,7-8,16H2,1-2H3
InChIKeyOVMZICDCNTYLOL-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methanamine
CID 62130694
2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one
CID 106548303
1-[2-(4-bromophenoxy)ethyl]-4-chloro-3,5-dimethylpyrazole
CID 62129029
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
5-methyl-2-(3-phenoxypropyl)pyrazol-3-amine
CID 63266275
3-(3-pyrazol-1-ylpropoxy)aniline
CID 43174290
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyridin-4-amine
CID 79251384
3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
CID 82475291
3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800
3-[3-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)propoxy]aniline
CID 82150383

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline (CID 62128994) is 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline is Cc1nn(CCCOc2cccc(N)c2)c(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline?
The InChIKey is OVMZICDCNTYLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10-14(15)11(2)18(17-10)7-4-8-19-13-6-3-5-12(16)9-13/h3,5-6,9H,4,7-8,16H2,1-2H3.
What are the key properties of 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline?
3-[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 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline is sourced from PubChem (CID 62128994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).