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

C18H23N5 — CID 95286276

IUPAC(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine
SMILESCc1cnn([C@@H](C)[C@H](C)NCc2cn[nH]c2-c2ccccc2)c1
InChIInChI=1S/C18H23N5/c1-13-9-21-23(12-13)15(3)14(2)19-10-17-11-20-22-18(17)16-7-5-4-6-8-16/h4-9,11-12,14-15,19H,10H2,1-3H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyMTYWYQPPLLJYOD-GJZGRUSLSA-N
MW309.42 g/mol
LogP3.32
Rot. Bonds6

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

(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine (PubChem CID 95286276) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine
PubChem CID95286276
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine
SMILESCc1cnn([C@@H](C)[C@H](C)NCc2cn[nH]c2-c2ccccc2)c1
InChIInChI=1S/C18H23N5/c1-13-9-21-23(12-13)15(3)14(2)19-10-17-11-20-22-18(17)16-7-5-4-6-8-16/h4-9,11-12,14-15,19H,10H2,1-3H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyMTYWYQPPLLJYOD-GJZGRUSLSA-N
XLogP3.32
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine?
The IUPAC name of (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine (CID 95286276) is (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine is Cc1cnn([C@@H](C)[C@H](C)NCc2cn[nH]c2-c2ccccc2)c1.
What is the InChIKey of (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine?
The InChIKey is MTYWYQPPLLJYOD-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N5/c1-13-9-21-23(12-13)15(3)14(2)19-10-17-11-20-22-18(17)16-7-5-4-6-8-16/h4-9,11-12,14-15,19H,10H2,1-3H3,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine?
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine has a molecular weight of 309.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 95286276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).