4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol

C15H20ClN3O2 — CID 104646101

IUPAC4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
SMILESCOc1cc(Cl)cc(CNCCCc2cn[nH]c2C)c1O
InChIInChI=1S/C15H20ClN3O2/c1-10-11(9-18-19-10)4-3-5-17-8-12-6-13(16)7-14(21-2)15(12)20/h6-7,9,17,20H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyLRYZKMCZCFAWJT-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.81
Rot. Bonds7

About 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol

4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol (PubChem CID 104646101) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
PubChem CID104646101
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
SMILESCOc1cc(Cl)cc(CNCCCc2cn[nH]c2C)c1O
InChIInChI=1S/C15H20ClN3O2/c1-10-11(9-18-19-10)4-3-5-17-8-12-6-13(16)7-14(21-2)15(12)20/h6-7,9,17,20H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyLRYZKMCZCFAWJT-UHFFFAOYSA-N
XLogP2.81
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.81
H-Bond Donors ≤ 53
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

2-chloro-4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]-6-methoxyphenol
CID 46987199
4-chloro-2-[(1H-indazol-5-ylimino)methyl]-6-methoxyphenol
CID 795043
2-{[3-(4-isobutyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-6-methoxyphenol
CID 45217271
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
CID 56790694
(2-chloro-5-ethoxy-4-methoxybenzyl)methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amine
CID 131908516
2-methoxy-3-[2-(5-methyl-1H-pyrazol-4-yl)ethenyl]phenol
CID 70442249
N'-[[5-(3-chloro-5-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 117670981
N-[[5-(3-chloro-5-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 117671136
2-methoxy-3-(1H-pyrazol-5-yl)phenol
CID 176015156
2-[[(1,3-Dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol
CID 19627539
2-[[(1,5-Dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol
CID 19627540
2-[[(1-Ethyl-3-methylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol
CID 19627542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol (CID 104646101) is 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol is COc1cc(Cl)cc(CNCCCc2cn[nH]c2C)c1O.
What is the InChIKey of 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol?
The InChIKey is LRYZKMCZCFAWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-10-11(9-18-19-10)4-3-5-17-8-12-6-13(16)7-14(21-2)15(12)20/h6-7,9,17,20H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol?
4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol has a molecular weight of 309.80 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol is sourced from PubChem (CID 104646101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).