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

C17H21N5 — CID 95276405

IUPAC(2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](NCc1cn[nH]c1-c1ccccc1)[C@H](C)n1cccn1
InChIInChI=1S/C17H21N5/c1-13(14(2)22-10-6-9-20-22)18-11-16-12-19-21-17(16)15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3,(H,19,21)/t13-,14+/m1/s1
InChIKeyQWOVXFZVHWCOLG-KGLIPLIRSA-N
MW295.39 g/mol
LogP3.01
Rot. Bonds6

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

(2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95276405) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95276405
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name(2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](NCc1cn[nH]c1-c1ccccc1)[C@H](C)n1cccn1
InChIInChI=1S/C17H21N5/c1-13(14(2)22-10-6-9-20-22)18-11-16-12-19-21-17(16)15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3,(H,19,21)/t13-,14+/m1/s1
InChIKeyQWOVXFZVHWCOLG-KGLIPLIRSA-N
XLogP3.01
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95276405) is (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is C[C@@H](NCc1cn[nH]c1-c1ccccc1)[C@H](C)n1cccn1.
What is the InChIKey of (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is QWOVXFZVHWCOLG-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N5/c1-13(14(2)22-10-6-9-20-22)18-11-16-12-19-21-17(16)15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3,(H,19,21)/t13-,14+/m1/s1.
What are the key properties of (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
(2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 295.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95276405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).