N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide

C25H22FN3O4 — CID 60513199

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2cc(F)cc3c2OCOC3)o1
InChIInChI=1S/C25H22FN3O4/c1-16-7-8-22(33-16)23-21(13-29(28-23)20-5-3-2-4-6-20)25(30)27-10-9-17-11-19(26)12-18-14-31-15-32-24(17)18/h2-8,11-13H,9-10,14-15H2,1H3,(H,27,30)
InChIKeyVQGCRSORHLVMQQ-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.42
Rot. Bonds6

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 60513199) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID60513199
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2cc(F)cc3c2OCOC3)o1
InChIInChI=1S/C25H22FN3O4/c1-16-7-8-22(33-16)23-21(13-29(28-23)20-5-3-2-4-6-20)25(30)27-10-9-17-11-19(26)12-18-14-31-15-32-24(17)18/h2-8,11-13H,9-10,14-15H2,1H3,(H,27,30)
InChIKeyVQGCRSORHLVMQQ-UHFFFAOYSA-N
XLogP4.42
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-methylfuran-2-yl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 51159400
N-[2-(furan-2-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 55339723
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 55665889
N-(3-methylbutyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31435539
N-butyl-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 34230439
2-benzoyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841999
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(furan-2-yl)-1-phenylpyrazole-5-carboxamide
CID 55663154
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 51120004
N-[2-(4-methoxyphenoxy)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 55416323
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55666093
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 51120020
N-[(3-carbamoylphenyl)methyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 32636261

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide (CID 60513199) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2cc(F)cc3c2OCOC3)o1.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is VQGCRSORHLVMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-16-7-8-22(33-16)23-21(13-29(28-23)20-5-3-2-4-6-20)25(30)27-10-9-17-11-19(26)12-18-14-31-15-32-24(17)18/h2-8,11-13H,9-10,14-15H2,1H3,(H,27,30).
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 60513199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).