N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine

C14H26ClN3S — CID 114653705

IUPACN-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC(C)C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C14H26ClN3S/c1-6-7-16-13(9-19-11(4)5)14-12(15)8-17-18(14)10(2)3/h8,10-11,13,16H,6-7,9H2,1-5H3
InChIKeyPKZDIGLEGVAWIY-UHFFFAOYSA-N
MW303.90 g/mol
LogP4.30
Rot. Bonds8

About N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine

N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine (PubChem CID 114653705) has the molecular formula C14H26ClN3S and a molecular weight of 303.90 g/mol. Its IUPAC name is N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine
PubChem CID114653705
Molecular FormulaC14H26ClN3S
Molecular Weight303.90 g/mol
Exact Mass303.15
IUPAC NameN-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC(C)C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C14H26ClN3S/c1-6-7-16-13(9-19-11(4)5)14-12(15)8-17-18(14)10(2)3/h8,10-11,13,16H,6-7,9H2,1-5H3
InChIKeyPKZDIGLEGVAWIY-UHFFFAOYSA-N
XLogP4.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-propylpentan-1-amine
CID 114657470
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 114651928
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-phenylethyl]propan-1-amine
CID 114647090
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103150042
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 114660266
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-propan-2-ylpentan-1-amine
CID 114657485
N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653517
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 114648475
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635606
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
CID 114647517
N-[(4-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
CID 114652806

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine (CID 114653705) is N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine is CCCNC(CSC(C)C)c1c(Cl)cnn1C(C)C.
What is the InChIKey of N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine?
The InChIKey is PKZDIGLEGVAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3S/c1-6-7-16-13(9-19-11(4)5)14-12(15)8-17-18(14)10(2)3/h8,10-11,13,16H,6-7,9H2,1-5H3.
What are the key properties of N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine?
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine has a molecular weight of 303.90 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 114653705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).