4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide

C16H17N5O2 — CID 134418892

IUPAC4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)C3CN(C#N)CCO3)cc2)cn1
InChIInChI=1S/C16H17N5O2/c1-20-9-13(8-18-20)12-2-4-14(5-3-12)19-16(22)15-10-21(11-17)6-7-23-15/h2-5,8-9,15H,6-7,10H2,1H3,(H,19,22)
InChIKeyOMVBISOSIGJSTH-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.21
Rot. Bonds3

About 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide

4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide (PubChem CID 134418892) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide
PubChem CID134418892
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)C3CN(C#N)CCO3)cc2)cn1
InChIInChI=1S/C16H17N5O2/c1-20-9-13(8-18-20)12-2-4-14(5-3-12)19-16(22)15-10-21(11-17)6-7-23-15/h2-5,8-9,15H,6-7,10H2,1H3,(H,19,22)
InChIKeyOMVBISOSIGJSTH-UHFFFAOYSA-N
XLogP1.21
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide?
The IUPAC name of 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide (CID 134418892) is 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide?
The canonical SMILES for 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide is Cn1cc(-c2ccc(NC(=O)C3CN(C#N)CCO3)cc2)cn1.
What is the InChIKey of 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide?
The InChIKey is OMVBISOSIGJSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-20-9-13(8-18-20)12-2-4-14(5-3-12)19-16(22)15-10-21(11-17)6-7-23-15/h2-5,8-9,15H,6-7,10H2,1H3,(H,19,22).
What are the key properties of 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide?
4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-(1-methylpyrazol-4-yl)phenyl]morpholine-2-carboxamide is sourced from PubChem (CID 134418892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).