5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide

C17H21FN4O — CID 118903585

IUPAC5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)Nc2ccc(C[C@@H]3NC[C@@H]3F)cc2)c1C
InChIInChI=1S/C17H21FN4O/c1-3-14-10(2)16(22-21-14)17(23)20-12-6-4-11(5-7-12)8-15-13(18)9-19-15/h4-7,13,15,19H,3,8-9H2,1-2H3,(H,20,23)(H,21,22)/t13-,15-/m0/s1
InChIKeyOKERUJJSUPDERS-ZFWWWQNUSA-N
MW316.38 g/mol
LogP2.39
Rot. Bonds5

About 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide

5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide (PubChem CID 118903585) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide
PubChem CID118903585
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide
SMILESCCc1[nH]nc(C(=O)Nc2ccc(C[C@@H]3NC[C@@H]3F)cc2)c1C
InChIInChI=1S/C17H21FN4O/c1-3-14-10(2)16(22-21-14)17(23)20-12-6-4-11(5-7-12)8-15-13(18)9-19-15/h4-7,13,15,19H,3,8-9H2,1-2H3,(H,20,23)(H,21,22)/t13-,15-/m0/s1
InChIKeyOKERUJJSUPDERS-ZFWWWQNUSA-N
XLogP2.39
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide (CID 118903585) is 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide is CCc1[nH]nc(C(=O)Nc2ccc(C[C@@H]3NC[C@@H]3F)cc2)c1C.
What is the InChIKey of 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is OKERUJJSUPDERS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-3-14-10(2)16(22-21-14)17(23)20-12-6-4-11(5-7-12)8-15-13(18)9-19-15/h4-7,13,15,19H,3,8-9H2,1-2H3,(H,20,23)(H,21,22)/t13-,15-/m0/s1.
What are the key properties of 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide?
5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[4-[[(2S,3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-4-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118903585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).