3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile

C17H13N3O3 — CID 1214583

IUPAC3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile
SMILESCOc1cccc(-n2nc(C(C)=O)c(C#N)c2-c2ccco2)c1
InChIInChI=1S/C17H13N3O3/c1-11(21)16-14(10-18)17(15-7-4-8-23-15)20(19-16)12-5-3-6-13(9-12)22-2/h3-9H,1-2H3
InChIKeyANNOYVLSNISEPX-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.22
Rot. Bonds4

About 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile

3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile (PubChem CID 1214583) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile
PubChem CID1214583
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile
SMILESCOc1cccc(-n2nc(C(C)=O)c(C#N)c2-c2ccco2)c1
InChIInChI=1S/C17H13N3O3/c1-11(21)16-14(10-18)17(15-7-4-8-23-15)20(19-16)12-5-3-6-13(9-12)22-2/h3-9H,1-2H3
InChIKeyANNOYVLSNISEPX-UHFFFAOYSA-N
XLogP3.22
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile (CID 1214583) is 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile is COc1cccc(-n2nc(C(C)=O)c(C#N)c2-c2ccco2)c1.
What is the InChIKey of 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile?
The InChIKey is ANNOYVLSNISEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-11(21)16-14(10-18)17(15-7-4-8-23-15)20(19-16)12-5-3-6-13(9-12)22-2/h3-9H,1-2H3.
What are the key properties of 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile?
3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile has a molecular weight of 307.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1214583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).