4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol

C15H20ClN3O — CID 115602928

IUPAC4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol
SMILESCc1cc(C)n(CCCNCc2cc(Cl)ccc2O)n1
InChIInChI=1S/C15H20ClN3O/c1-11-8-12(2)19(18-11)7-3-6-17-10-13-9-14(16)4-5-15(13)20/h4-5,8-9,17,20H,3,6-7,10H2,1-2H3
InChIKeyHIIBCWNKXQYQKR-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.04
Rot. Bonds6

About 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol

4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol (PubChem CID 115602928) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol
PubChem CID115602928
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol
SMILESCc1cc(C)n(CCCNCc2cc(Cl)ccc2O)n1
InChIInChI=1S/C15H20ClN3O/c1-11-8-12(2)19(18-11)7-3-6-17-10-13-9-14(16)4-5-15(13)20/h4-5,8-9,17,20H,3,6-7,10H2,1-2H3
InChIKeyHIIBCWNKXQYQKR-UHFFFAOYSA-N
XLogP3.04
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 106863309
N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115574536
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804287
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
N-[(6-chloro-3-pyridinyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78840554
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]propan-1-amine
CID 78804066
N-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115572090
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
3-(3,5-dimethylpyrazol-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 115609211
3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 78804298
N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115751532
3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 78809935

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol (CID 115602928) is 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol is Cc1cc(C)n(CCCNCc2cc(Cl)ccc2O)n1.
What is the InChIKey of 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol?
The InChIKey is HIIBCWNKXQYQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-11-8-12(2)19(18-11)7-3-6-17-10-13-9-14(16)4-5-15(13)20/h4-5,8-9,17,20H,3,6-7,10H2,1-2H3.
What are the key properties of 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol?
4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol has a molecular weight of 293.80 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenol is sourced from PubChem (CID 115602928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).