N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C16H22ClN3O — CID 162290999

IUPACN-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(Cl)ccc1OC
InChIInChI=1S/C16H22ClN3O/c1-4-5-8-20(2)11-12-10-18-19-16(12)14-9-13(17)6-7-15(14)21-3/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,19)
InChIKeyUTWJYRMOZTZCTO-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.97
Rot. Bonds7

About N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 162290999) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID162290999
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC NameN-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(Cl)ccc1OC
InChIInChI=1S/C16H22ClN3O/c1-4-5-8-20(2)11-12-10-18-19-16(12)14-9-13(17)6-7-15(14)21-3/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,19)
InChIKeyUTWJYRMOZTZCTO-UHFFFAOYSA-N
XLogP3.97
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 158486957
N'-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303839
N'-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303534
N'-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303532
N-[(2,4-dichlorophenyl)methyl]-N-methylbutan-1-amine
CID 5150681
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
N'-[(5-chloro-2-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62592250
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
CID 166194678
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 155579171
N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159159895
N-[[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 118122182

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 162290999) is N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1cc(Cl)ccc1OC.
What is the InChIKey of N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is UTWJYRMOZTZCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-4-5-8-20(2)11-12-10-18-19-16(12)14-9-13(17)6-7-15(14)21-3/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,19).
What are the key properties of N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 307.83 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 162290999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).