(4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide

C17H15N7O2 — CID 98296626

IUPAC(4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N\NC(=O)C1=NNC(=O)[C@H]1C#N
InChIInChI=1S/C17H15N7O2/c1-10-14(11(2)24(23-10)12-6-4-3-5-7-12)9-19-21-17(26)15-13(8-18)16(25)22-20-15/h3-7,9,13H,1-2H3,(H,21,26)(H,22,25)/b19-9-/t13-/m0/s1
InChIKeyXRCPBJNBDHVGNK-ATDWHHCWSA-N
MW349.35 g/mol
LogP0.56
Rot. Bonds4

About (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide

(4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide (PubChem CID 98296626) has the molecular formula C17H15N7O2 and a molecular weight of 349.35 g/mol. Its IUPAC name is (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide
PubChem CID98296626
Molecular FormulaC17H15N7O2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name(4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N\NC(=O)C1=NNC(=O)[C@H]1C#N
InChIInChI=1S/C17H15N7O2/c1-10-14(11(2)24(23-10)12-6-4-3-5-7-12)9-19-21-17(26)15-13(8-18)16(25)22-20-15/h3-7,9,13H,1-2H3,(H,21,26)(H,22,25)/b19-9-/t13-/m0/s1
InChIKeyXRCPBJNBDHVGNK-ATDWHHCWSA-N
XLogP0.56
TPSA124.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.56
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 (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide (CID 98296626) is (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1/C=N\NC(=O)C1=NNC(=O)[C@H]1C#N.
What is the InChIKey of (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The InChIKey is XRCPBJNBDHVGNK-ATDWHHCWSA-N. The full InChI is InChI=1S/C17H15N7O2/c1-10-14(11(2)24(23-10)12-6-4-3-5-7-12)9-19-21-17(26)15-13(8-18)16(25)22-20-15/h3-7,9,13H,1-2H3,(H,21,26)(H,22,25)/b19-9-/t13-/m0/s1.
What are the key properties of (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide?
(4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyano-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-oxo-1,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 98296626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).