3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile

C18H17N7O — CID 135520024

IUPAC3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCc1cc(=O)[nH]c(N/N=C/c2cn(CCC#N)nc2-c2ccccc2)n1
InChIInChI=1S/C18H17N7O/c1-13-10-16(26)22-18(21-13)23-20-11-15-12-25(9-5-8-19)24-17(15)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,9H2,1H3,(H2,21,22,23,26)/b20-11+
InChIKeyJBBZAMBZWHBEHX-RGVLZGJSSA-N
MW347.38 g/mol
LogP2.30
Rot. Bonds6

About 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 135520024) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID135520024
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCc1cc(=O)[nH]c(N/N=C/c2cn(CCC#N)nc2-c2ccccc2)n1
InChIInChI=1S/C18H17N7O/c1-13-10-16(26)22-18(21-13)23-20-11-15-12-25(9-5-8-19)24-17(15)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,9H2,1H3,(H2,21,22,23,26)/b20-11+
InChIKeyJBBZAMBZWHBEHX-RGVLZGJSSA-N
XLogP2.30
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 135520024) is 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile is Cc1cc(=O)[nH]c(N/N=C/c2cn(CCC#N)nc2-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is JBBZAMBZWHBEHX-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17N7O/c1-13-10-16(26)22-18(21-13)23-20-11-15-12-25(9-5-8-19)24-17(15)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,9H2,1H3,(H2,21,22,23,26)/b20-11+.
What are the key properties of 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 347.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 135520024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).