5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide

C21H19FN4O2 — CID 118557265

IUPAC5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2NC1=O)c1cc(Cc2cccc(F)c2)[nH]n1
InChIInChI=1S/C21H19FN4O2/c22-15-6-3-4-13(10-15)11-16-12-19(26-25-16)21(28)24-18-9-8-14-5-1-2-7-17(14)23-20(18)27/h1-7,10,12,18H,8-9,11H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyVTQDCJNIMDEYQV-SFHVURJKSA-N
MW378.41 g/mol
LogP2.82
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide

5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 118557265) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID118557265
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2NC1=O)c1cc(Cc2cccc(F)c2)[nH]n1
InChIInChI=1S/C21H19FN4O2/c22-15-6-3-4-13(10-15)11-16-12-19(26-25-16)21(28)24-18-9-8-14-5-1-2-7-17(14)23-20(18)27/h1-7,10,12,18H,8-9,11H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyVTQDCJNIMDEYQV-SFHVURJKSA-N
XLogP2.82
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide (CID 118557265) is 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide is O=C(N[C@H]1CCc2ccccc2NC1=O)c1cc(Cc2cccc(F)c2)[nH]n1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is VTQDCJNIMDEYQV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-15-6-3-4-13(10-15)11-16-12-19(26-25-16)21(28)24-18-9-8-14-5-1-2-7-17(14)23-20(18)27/h1-7,10,12,18H,8-9,11H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1.
What are the key properties of 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118557265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).