5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C19H14ClN5O2 — CID 2856583

IUPAC5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C19H14ClN5O2/c20-14-3-1-12(2-4-14)17-6-5-15(27-17)9-13(10-21)18-16(11-22)19(23)25(24-18)7-8-26/h1-6,9,26H,7-8,23H2/b13-9+
InChIKeyUBTHXSRCVFGKQT-UKTHLTGXSA-N
MW379.81 g/mol
LogP3.31
Rot. Bonds5

About 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 2856583) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID2856583
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C19H14ClN5O2/c20-14-3-1-12(2-4-14)17-6-5-15(27-17)9-13(10-21)18-16(11-22)19(23)25(24-18)7-8-26/h1-6,9,26H,7-8,23H2/b13-9+
InChIKeyUBTHXSRCVFGKQT-UKTHLTGXSA-N
XLogP3.31
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 5286841
CID 5289966
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CID 5769357
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CID 5290591
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CID 6115375
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CID 5292595
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CID 5341821
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 2856583) is 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is UBTHXSRCVFGKQT-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-14-3-1-12(2-4-14)17-6-5-15(27-17)9-13(10-21)18-16(11-22)19(23)25(24-18)7-8-26/h1-6,9,26H,7-8,23H2/b13-9+.
What are the key properties of 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 379.81 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2856583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).