5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole

C17H18FN5 — CID 141430290

IUPAC5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(CN3CC(F)C3)[nH]n2)cc1-n1ccnc1
InChIInChI=1S/C17H18FN5/c1-12-2-3-13(6-17(12)23-5-4-19-11-23)16-7-15(20-21-16)10-22-8-14(18)9-22/h2-7,11,14H,8-10H2,1H3,(H,20,21)
InChIKeyCSXWMXBJBHFWMK-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.72
Rot. Bonds4

About 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole

5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole (PubChem CID 141430290) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole
PubChem CID141430290
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(CN3CC(F)C3)[nH]n2)cc1-n1ccnc1
InChIInChI=1S/C17H18FN5/c1-12-2-3-13(6-17(12)23-5-4-19-11-23)16-7-15(20-21-16)10-22-8-14(18)9-22/h2-7,11,14H,8-10H2,1H3,(H,20,21)
InChIKeyCSXWMXBJBHFWMK-UHFFFAOYSA-N
XLogP2.72
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole?
The IUPAC name of 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole (CID 141430290) is 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole?
The canonical SMILES for 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole is Cc1ccc(-c2cc(CN3CC(F)C3)[nH]n2)cc1-n1ccnc1.
What is the InChIKey of 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole?
The InChIKey is CSXWMXBJBHFWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c1-12-2-3-13(6-17(12)23-5-4-19-11-23)16-7-15(20-21-16)10-22-8-14(18)9-22/h2-7,11,14H,8-10H2,1H3,(H,20,21).
What are the key properties of 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole?
5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole has a molecular weight of 311.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoroazetidin-1-yl)methyl]-3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazole is sourced from PubChem (CID 141430290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).