5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide

C21H18FN3O3 — CID 56758667

IUPAC5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1c(CNC(=O)c2cc(COc3ccccc3F)[nH]n2)oc2ccccc12
InChIInChI=1S/C21H18FN3O3/c1-13-15-6-2-4-8-18(15)28-20(13)11-23-21(26)17-10-14(24-25-17)12-27-19-9-5-3-7-16(19)22/h2-10H,11-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyXBSKASGMFZMGAN-UHFFFAOYSA-N
MW379.39 g/mol
LogP4.11
Rot. Bonds6

About 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide

5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 56758667) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID56758667
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1c(CNC(=O)c2cc(COc3ccccc3F)[nH]n2)oc2ccccc12
InChIInChI=1S/C21H18FN3O3/c1-13-15-6-2-4-8-18(15)28-20(13)11-23-21(26)17-10-14(24-25-17)12-27-19-9-5-3-7-16(19)22/h2-10H,11-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyXBSKASGMFZMGAN-UHFFFAOYSA-N
XLogP4.11
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide (CID 56758667) is 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide is Cc1c(CNC(=O)c2cc(COc3ccccc3F)[nH]n2)oc2ccccc12.
What is the InChIKey of 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is XBSKASGMFZMGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-13-15-6-2-4-8-18(15)28-20(13)11-23-21(26)17-10-14(24-25-17)12-27-19-9-5-3-7-16(19)22/h2-10H,11-12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide?
5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenoxy)methyl]-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56758667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).