N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine

C16H22ClN3 — CID 114648961

IUPACN-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(C)c1)c1c(Cl)cnn1C
InChIInChI=1S/C16H22ClN3/c1-4-8-18-15(16-14(17)11-19-20(16)3)10-13-7-5-6-12(2)9-13/h5-7,9,11,15,18H,4,8,10H2,1-3H3
InChIKeySOEXQXWBXBHWHZ-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.67
Rot. Bonds6

About N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine

N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine (PubChem CID 114648961) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
PubChem CID114648961
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(C)c1)c1c(Cl)cnn1C
InChIInChI=1S/C16H22ClN3/c1-4-8-18-15(16-14(17)11-19-20(16)3)10-13-7-5-6-12(2)9-13/h5-7,9,11,15,18H,4,8,10H2,1-3H3
InChIKeySOEXQXWBXBHWHZ-UHFFFAOYSA-N
XLogP3.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine
CID 114648016
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
N-[2-(2-chloro-6-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 114650375
N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 114647057
N-[1-(3,4-dichlorophenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 63414967
N-[1-(4-chloro-1-propylpyrazol-5-yl)-2-phenylethyl]propan-1-amine
CID 114647095
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
CID 114647517
N-[1-(3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 105091416
N-[1-(2-chloro-6-fluorophenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 63528128
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylethyl]propan-1-amine
CID 114647090
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylpentan-1-amine
CID 105046660
[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]hydrazine
CID 105209054

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine (CID 114648961) is N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1cccc(C)c1)c1c(Cl)cnn1C.
What is the InChIKey of N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine?
The InChIKey is SOEXQXWBXBHWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-8-18-15(16-14(17)11-19-20(16)3)10-13-7-5-6-12(2)9-13/h5-7,9,11,15,18H,4,8,10H2,1-3H3.
What are the key properties of N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine?
N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 114648961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).