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

C20H16ClN5O3 — CID 5289964

IUPAC5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(Cl)cc1-c1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)o1
InChIInChI=1S/C20H16ClN5O3/c1-28-17-4-2-13(21)9-15(17)18-5-3-14(29-18)8-12(10-22)19-16(11-23)20(24)26(25-19)6-7-27/h2-5,8-9,27H,6-7,24H2,1H3/b12-8+
InChIKeyMCQMDKAVUNWPGX-XYOKQWHBSA-N
MW409.83 g/mol
LogP3.32
Rot. Bonds6

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

5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5289964) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5289964
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(Cl)cc1-c1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)o1
InChIInChI=1S/C20H16ClN5O3/c1-28-17-4-2-13(21)9-15(17)18-5-3-14(29-18)8-12(10-22)19-16(11-23)20(24)26(25-19)6-7-27/h2-5,8-9,27H,6-7,24H2,1H3/b12-8+
InChIKeyMCQMDKAVUNWPGX-XYOKQWHBSA-N
XLogP3.32
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[1-cyano-2-(5-{5-nitro-2-methoxyphenyl}-2-furyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5289679
5-Amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2859619
5-Amino-3-[(1Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-YL]eth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5291683
5-amino-3-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5289966
5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)-2-furyl]vinyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5769357
5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856583
5-amino-3-{(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl}-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5290591
5-amino-3-[(Z)-1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5292595
5-amino-3-{2-[5-(3-chloro-4-methylphenyl)-2-furyl]-1-cyanovinyl}-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5287169
5-Amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2872261
5-Amino-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3149502
5-Amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3157643

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5289964) is 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1ccc(Cl)cc1-c1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)o1.
What is the InChIKey of 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is MCQMDKAVUNWPGX-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-28-17-4-2-13(21)9-15(17)18-5-3-14(29-18)8-12(10-22)19-16(11-23)20(24)26(25-19)6-7-27/h2-5,8-9,27H,6-7,24H2,1H3/b12-8+.
What are the key properties of 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 409.83 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5289964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).