1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine

C16H22ClN3 — CID 82778974

IUPAC1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine
SMILESCCCn1cc(-c2ccc(C(C)NC)c(Cl)c2)c(C)n1
InChIInChI=1S/C16H22ClN3/c1-5-8-20-10-15(12(3)19-20)13-6-7-14(11(2)18-4)16(17)9-13/h6-7,9-11,18H,5,8H2,1-4H3
InChIKeyWUFXLLWDLVDGTO-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.20
Rot. Bonds5

About 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine

1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine (PubChem CID 82778974) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine
PubChem CID82778974
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine
SMILESCCCn1cc(-c2ccc(C(C)NC)c(Cl)c2)c(C)n1
InChIInChI=1S/C16H22ClN3/c1-5-8-20-10-15(12(3)19-20)13-6-7-14(11(2)18-4)16(17)9-13/h6-7,9-11,18H,5,8H2,1-4H3
InChIKeyWUFXLLWDLVDGTO-UHFFFAOYSA-N
XLogP4.20
TPSA29.85 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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine (CID 82778974) is 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine is CCCn1cc(-c2ccc(C(C)NC)c(Cl)c2)c(C)n1.
What is the InChIKey of 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine?
The InChIKey is WUFXLLWDLVDGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-5-8-20-10-15(12(3)19-20)13-6-7-14(11(2)18-4)16(17)9-13/h6-7,9-11,18H,5,8H2,1-4H3.
What are the key properties of 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine?
1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine has a molecular weight of 291.83 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methyl-1-propylpyrazol-4-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 82778974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).