N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide

C20H18FN5O2 — CID 7695693

IUPACN-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C20H18FN5O2/c1-13(23-24-20(28)18-10-11-26(2)25-18)14-6-8-17(9-7-14)22-19(27)15-4-3-5-16(21)12-15/h3-12H,1-2H3,(H,22,27)(H,24,28)/b23-13+
InChIKeyQNEKFVQKMBGELS-YDZHTSKRSA-N
MW379.40 g/mol
LogP2.97
Rot. Bonds5

About N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide

N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 7695693) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID7695693
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC NameN-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C20H18FN5O2/c1-13(23-24-20(28)18-10-11-26(2)25-18)14-6-8-17(9-7-14)22-19(27)15-4-3-5-16(21)12-15/h3-12H,1-2H3,(H,22,27)(H,24,28)/b23-13+
InChIKeyQNEKFVQKMBGELS-YDZHTSKRSA-N
XLogP2.97
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide (CID 7695693) is N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide is C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is QNEKFVQKMBGELS-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-13(23-24-20(28)18-10-11-26(2)25-18)14-6-8-17(9-7-14)22-19(27)15-4-3-5-16(21)12-15/h3-12H,1-2H3,(H,22,27)(H,24,28)/b23-13+.
What are the key properties of N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide?
N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 7695693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).