4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine

C15H21N3S — CID 115640103

IUPAC4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine
SMILESCSCCC(C)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H21N3S/c1-13(8-9-19-2)16-10-14-11-17-18(12-14)15-6-4-3-5-7-15/h3-7,11-13,16H,8-10H2,1-2H3
InChIKeyWQIUZGBSMQFWDN-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.10
Rot. Bonds7

About 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine

4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine (PubChem CID 115640103) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine
PubChem CID115640103
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine
SMILESCSCCC(C)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H21N3S/c1-13(8-9-19-2)16-10-14-11-17-18(12-14)15-6-4-3-5-7-15/h3-7,11-13,16H,8-10H2,1-2H3
InChIKeyWQIUZGBSMQFWDN-UHFFFAOYSA-N
XLogP3.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-phenylpyrazol-4-yl)methyl]hexan-2-amine
CID 62196925
(2R)-N-[(1-phenylpyrazol-4-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 51683973
(2R)-1-(furan-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propan-2-amine
CID 51683296
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
(1S)-1-cyclopentyl-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 81385943
(2R,3R)-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276955
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
1-N,1-N,4-trimethyl-2-N-[(1-phenylpyrazol-4-yl)methyl]pentane-1,2-diamine
CID 119122223
2-[(1-phenylpyrazol-4-yl)methylamino]-N-propylpropanamide
CID 43225383
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43703054
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
N-[(1-phenylpyrazol-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 60718562

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine (CID 115640103) is 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine is CSCCC(C)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine?
The InChIKey is WQIUZGBSMQFWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-13(8-9-19-2)16-10-14-11-17-18(12-14)15-6-4-3-5-7-15/h3-7,11-13,16H,8-10H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine?
4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine has a molecular weight of 275.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 115640103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).