1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine

C16H22ClN3 — CID 105158909

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(N)Cc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C16H22ClN3/c1-11-5-4-6-13(9-11)7-8-14(18)10-15-16(17)12(2)19-20(15)3/h4-6,9,14H,7-8,10,18H2,1-3H3
InChIKeyXNLULLDLOBXPTB-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.19
Rot. Bonds5

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine (PubChem CID 105158909) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
PubChem CID105158909
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(N)Cc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C16H22ClN3/c1-11-5-4-6-13(9-11)7-8-14(18)10-15-16(17)12(2)19-20(15)3/h4-6,9,14H,7-8,10,18H2,1-3H3
InChIKeyXNLULLDLOBXPTB-UHFFFAOYSA-N
XLogP3.19
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-methylphenyl)propan-1-amine
CID 79416832
1-(3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine
CID 105160252
1-(3-methylphenyl)-5-(2-methylpyrazol-3-yl)pentan-3-amine
CID 103030755
1-(4-chloro-1,3-dimethylpyrazol-5-yl)octan-2-amine
CID 104996704
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
CID 105160058
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(4-methylphenyl)butan-2-amine
CID 105161042
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105180377
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162672
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105160993
1-(furan-3-yl)-4-(3-methylphenyl)butan-2-amine
CID 105177799
1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 107892082

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine (CID 105158909) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine is Cc1cccc(CCC(N)Cc2c(Cl)c(C)nn2C)c1.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine?
The InChIKey is XNLULLDLOBXPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-11-5-4-6-13(9-11)7-8-14(18)10-15-16(17)12(2)19-20(15)3/h4-6,9,14H,7-8,10,18H2,1-3H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine has a molecular weight of 291.83 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-amine is sourced from PubChem (CID 105158909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).