methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate

C18H20FN5O2 — CID 70764081

IUPACmethyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCCCC1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C18H20FN5O2/c1-26-18(25)16-11(9-20-23-16)10-24-7-3-2-4-15(24)17-21-13-6-5-12(19)8-14(13)22-17/h5-6,8-9,15H,2-4,7,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyOWZOJWTZUXYSDR-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.94
Rot. Bonds4

About methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate

methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate (PubChem CID 70764081) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
PubChem CID70764081
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Namemethyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCCCC1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C18H20FN5O2/c1-26-18(25)16-11(9-20-23-16)10-24-7-3-2-4-15(24)17-21-13-6-5-12(19)8-14(13)22-17/h5-6,8-9,15H,2-4,7,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyOWZOJWTZUXYSDR-UHFFFAOYSA-N
XLogP2.94
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate (CID 70764081) is methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1CN1CCCCC1c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is OWZOJWTZUXYSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-26-18(25)16-11(9-20-23-16)10-24-7-3-2-4-15(24)17-21-13-6-5-12(19)8-14(13)22-17/h5-6,8-9,15H,2-4,7,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 70764081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).