(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine

C16H21N5S — CID 95288392

IUPAC(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCc2cn[nH]c2-c2cccs2)c1
InChIInChI=1S/C16H21N5S/c1-11-7-19-21(10-11)13(3)12(2)17-8-14-9-18-20-16(14)15-5-4-6-22-15/h4-7,9-10,12-13,17H,8H2,1-3H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyPKSOPHXPQJZRPH-QWHCGFSZSA-N
MW315.45 g/mol
LogP3.38
Rot. Bonds6

About (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine

(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine (PubChem CID 95288392) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine
PubChem CID95288392
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCc2cn[nH]c2-c2cccs2)c1
InChIInChI=1S/C16H21N5S/c1-11-7-19-21(10-11)13(3)12(2)17-8-14-9-18-20-16(14)15-5-4-6-22-15/h4-7,9-10,12-13,17H,8H2,1-3H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyPKSOPHXPQJZRPH-QWHCGFSZSA-N
XLogP3.38
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 95286276
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine
CID 95311175
1-thiophen-2-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43233218
2-methyl-1-thiophen-2-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43233315
2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 54959684
1-piperidin-1-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 43791776
N-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanamide
CID 54950520
(1R)-1-cyclohexyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81384549
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43783908
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
(1R)-1-(3-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81368214

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine?
The IUPAC name of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine (CID 95288392) is (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine is Cc1cnn([C@H](C)[C@H](C)NCc2cn[nH]c2-c2cccs2)c1.
What is the InChIKey of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine?
The InChIKey is PKSOPHXPQJZRPH-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21N5S/c1-11-7-19-21(10-11)13(3)12(2)17-8-14-9-18-20-16(14)15-5-4-6-22-15/h4-7,9-10,12-13,17H,8H2,1-3H3,(H,18,20)/t12-,13+/m0/s1.
What are the key properties of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine?
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine has a molecular weight of 315.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 95288392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).