1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine

C14H26ClN3O2S — CID 104996518

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1c(Cl)c(C)nn1C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H26ClN3O2S/c1-7-8-16-12(14(3,4)21(6,19)20)9-11-13(15)10(2)17-18(11)5/h12,16H,7-9H2,1-6H3
InChIKeySVDUWMFKLQGNJJ-UHFFFAOYSA-N
MW335.90 g/mol
LogP2.12
Rot. Bonds7

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine (PubChem CID 104996518) has the molecular formula C14H26ClN3O2S and a molecular weight of 335.90 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
PubChem CID104996518
Molecular FormulaC14H26ClN3O2S
Molecular Weight335.90 g/mol
Exact Mass335.14
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1c(Cl)c(C)nn1C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H26ClN3O2S/c1-7-8-16-12(14(3,4)21(6,19)20)9-11-13(15)10(2)17-18(11)5/h12,16H,7-9H2,1-6H3
InChIKeySVDUWMFKLQGNJJ-UHFFFAOYSA-N
XLogP2.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 105000204
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-N-propylhexan-2-amine
CID 104996853
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propylnonan-2-amine
CID 104996645
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105158775
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 115346698
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115813292
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-N,3-N,3-trimethyl-2-N-propylbutane-2,3-diamine
CID 79047262
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylpentan-2-amine
CID 116758165
N-[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105158823
3-methyl-3-methylsulfonyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propylbutan-2-amine
CID 105019182
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 114979104
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83159945

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine (CID 104996518) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine is CCCNC(Cc1c(Cl)c(C)nn1C)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
The InChIKey is SVDUWMFKLQGNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClN3O2S/c1-7-8-16-12(14(3,4)21(6,19)20)9-11-13(15)10(2)17-18(11)5/h12,16H,7-9H2,1-6H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine has a molecular weight of 335.90 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 104996518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).