1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine

C16H22ClN3S — CID 106848796

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
SMILESCCCn1ncc(Cl)c1C(NC)c1ccc(SCC)cc1
InChIInChI=1S/C16H22ClN3S/c1-4-10-20-16(14(17)11-19-20)15(18-3)12-6-8-13(9-7-12)21-5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyWPTATGDJWBKIKP-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.37
Rot. Bonds7

About 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine

1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine (PubChem CID 106848796) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
PubChem CID106848796
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
SMILESCCCn1ncc(Cl)c1C(NC)c1ccc(SCC)cc1
InChIInChI=1S/C16H22ClN3S/c1-4-10-20-16(14(17)11-19-20)15(18-3)12-6-8-13(9-7-12)21-5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeyWPTATGDJWBKIKP-UHFFFAOYSA-N
XLogP4.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106849013
1-(4-chloro-1-methylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106849011
(4-chloro-1-propylpyrazol-5-yl)-(4-ethylsulfanylphenyl)methanamine
CID 106848481
1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 105042630
1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 103216306
1-(4-chloro-1-propylpyrazol-5-yl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 105042594
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 114646347
[(4-chloro-1-propylpyrazol-5-yl)-(4-propan-2-ylphenyl)methyl]hydrazine
CID 105194048
1-(4-chloro-1-propylpyrazol-5-yl)-1-(furan-2-yl)-N-methylmethanamine
CID 114649703
1-(4-chlorophenyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114646357
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 105042480
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 114660695

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine (CID 106848796) is 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine is CCCn1ncc(Cl)c1C(NC)c1ccc(SCC)cc1.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine?
The InChIKey is WPTATGDJWBKIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-4-10-20-16(14(17)11-19-20)15(18-3)12-6-8-13(9-7-12)21-5-2/h6-9,11,15,18H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine?
1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine has a molecular weight of 323.89 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine is sourced from PubChem (CID 106848796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).