2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine

C32H30N8O3 — CID 159173241

IUPAC2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine
SMILESNc1ccn(-c2cccnc2)n1.O=C(Cc1ccccc1)Nc1ccn(-c2cccnc2)n1.O=C(O)Cc1ccccc1
InChIInChI=1S/C16H14N4O.C8H8N4.C8H8O2/c21-16(11-13-5-2-1-3-6-13)18-15-8-10-20(19-15)14-7-4-9-17-12-14;9-8-3-5-12(11-8)7-2-1-4-10-6-7;9-8(10)6-7-4-2-1-3-5-7/h1-10,12H,11H2,(H,18,19,21);1-6H,(H2,9,11);1-5H,6H2,(H,9,10)
InChIKeyKLYLBIPPRRLNJQ-UHFFFAOYSA-N
MW574.65 g/mol
LogP4.61
Rot. Bonds7

About 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine

2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine (PubChem CID 159173241) has the molecular formula C32H30N8O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine.

Molecular Properties

Compound Name2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine
PubChem CID159173241
Molecular FormulaC32H30N8O3
Molecular Weight574.65 g/mol
Exact Mass574.24
IUPAC Name2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine
SMILESNc1ccn(-c2cccnc2)n1.O=C(Cc1ccccc1)Nc1ccn(-c2cccnc2)n1.O=C(O)Cc1ccccc1
InChIInChI=1S/C16H14N4O.C8H8N4.C8H8O2/c21-16(11-13-5-2-1-3-6-13)18-15-8-10-20(19-15)14-7-4-9-17-12-14;9-8-3-5-12(11-8)7-2-1-4-10-6-7;9-8(10)6-7-4-2-1-3-5-7/h1-10,12H,11H2,(H,18,19,21);1-6H,(H2,9,11);1-5H,6H2,(H,9,10)
InChIKeyKLYLBIPPRRLNJQ-UHFFFAOYSA-N
XLogP4.61
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine?
The IUPAC name of 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine (CID 159173241) is 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine.
What is the SMILES notation for 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine?
The canonical SMILES for 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine is Nc1ccn(-c2cccnc2)n1.O=C(Cc1ccccc1)Nc1ccn(-c2cccnc2)n1.O=C(O)Cc1ccccc1.
What is the InChIKey of 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine?
The InChIKey is KLYLBIPPRRLNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O.C8H8N4.C8H8O2/c21-16(11-13-5-2-1-3-6-13)18-15-8-10-20(19-15)14-7-4-9-17-12-14;9-8-3-5-12(11-8)7-2-1-4-10-6-7;9-8(10)6-7-4-2-1-3-5-7/h1-10,12H,11H2,(H,18,19,21);1-6H,(H2,9,11);1-5H,6H2,(H,9,10).
What are the key properties of 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine?
2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine has a molecular weight of 574.65 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylacetic acid;2-phenyl-N-(1-pyridin-3-ylpyrazol-3-yl)acetamide;1-pyridin-3-ylpyrazol-3-amine is sourced from PubChem (CID 159173241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).