2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C21H19FN6O — CID 56756579

IUPAC2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCCC(c2[nH]ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H19FN6O/c22-16-6-3-13(4-7-16)17-11-23-26-20(17)15-2-1-9-28(12-15)21(29)14-5-8-18-19(10-14)25-27-24-18/h3-8,10-11,15H,1-2,9,12H2,(H,23,26)(H,24,25,27)
InChIKeyPHNDOAWTDKXRCN-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.51
Rot. Bonds3

About 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 56756579) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID56756579
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCCC(c2[nH]ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H19FN6O/c22-16-6-3-13(4-7-16)17-11-23-26-20(17)15-2-1-9-28(12-15)21(29)14-5-8-18-19(10-14)25-27-24-18/h3-8,10-11,15H,1-2,9,12H2,(H,23,26)(H,24,25,27)
InChIKeyPHNDOAWTDKXRCN-UHFFFAOYSA-N
XLogP3.51
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 56756579) is 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1CCCC(c2[nH]ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is PHNDOAWTDKXRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c22-16-6-3-13(4-7-16)17-11-23-26-20(17)15-2-1-9-28(12-15)21(29)14-5-8-18-19(10-14)25-27-24-18/h3-8,10-11,15H,1-2,9,12H2,(H,23,26)(H,24,25,27).
What are the key properties of 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 390.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 56756579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).