3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile

C18H12FN5O — CID 3406522

IUPAC3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile
SMILESCC(=C(C#N)c1[nH]nc(N)c1C#N)c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C18H12FN5O/c1-10(12(8-20)17-13(9-21)18(22)24-23-17)15-6-7-16(25-15)11-4-2-3-5-14(11)19/h2-7H,1H3,(H3,22,23,24)
InChIKeyUFJUIYFZGCEZLE-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.72
Rot. Bonds3

About 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile (PubChem CID 3406522) has the molecular formula C18H12FN5O and a molecular weight of 333.33 g/mol. Its IUPAC name is 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile
PubChem CID3406522
Molecular FormulaC18H12FN5O
Molecular Weight333.33 g/mol
Exact Mass333.10
IUPAC Name3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile
SMILESCC(=C(C#N)c1[nH]nc(N)c1C#N)c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C18H12FN5O/c1-10(12(8-20)17-13(9-21)18(22)24-23-17)15-6-7-16(25-15)11-4-2-3-5-14(11)19/h2-7H,1H3,(H3,22,23,24)
InChIKeyUFJUIYFZGCEZLE-UHFFFAOYSA-N
XLogP3.72
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

6-Amino-4-[5-(2-cyanophenyl)-2-furyl]-3-methyl-1,4-dihydropyrano[2,3-C]pyrazole-5-carbonitrile
CID 650594
6-Amino-4-(5-methyl-2-furyl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2908739
6-Amino-3-methyl-4-(5-phenyl-2-furyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4271961
5-amino-3-{1-cyano-2-[5-(2-methyl-5-nitrophenyl)-2-furyl]vinyl}-1H-pyrazole-4-carbonitrile
CID 5337472
5-amino-3-{(Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5290885
5-amino-3-(1-cyano-2-(5-(3-nitrophenyl)furan-2-yl)vinyl)-1H-pyrazole-4-carbonitrile
CID 5291130
4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 6196567
3-amino-5-[(Z)-1-cyano-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 44588749
5-amino-3-{(Z)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl}-1H-pyrazole-4-carbonitrile
CID 5917272
3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 5291018
6-Amino-3-(4-fluorophenyl)-4-furan-2-yl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3912198
6-Amino-3-(4-fluorophenyl)-4-(5-methylfuran-2-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4680934

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile (CID 3406522) is 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile is CC(=C(C#N)c1[nH]nc(N)c1C#N)c1ccc(-c2ccccc2F)o1.
What is the InChIKey of 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is UFJUIYFZGCEZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O/c1-10(12(8-20)17-13(9-21)18(22)24-23-17)15-6-7-16(25-15)11-4-2-3-5-14(11)19/h2-7H,1H3,(H3,22,23,24).
What are the key properties of 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 333.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 3406522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).