3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

C18H12N6O3 — CID 5337472

IUPAC3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)c2[nH]nc(N)c2C#N)o1
InChIInChI=1S/C18H12N6O3/c1-10-2-3-12(24(25)26)7-14(10)16-5-4-13(27-16)6-11(8-19)17-15(9-20)18(21)23-22-17/h2-7H,1H3,(H3,21,22,23)/b11-6+
InChIKeyHWPNKVCEOJFTPD-IZZDOVSWSA-N
MW360.33 g/mol
LogP3.40
Rot. Bonds4

About 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 5337472) has the molecular formula C18H12N6O3 and a molecular weight of 360.33 g/mol. Its IUPAC name is 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
PubChem CID5337472
Molecular FormulaC18H12N6O3
Molecular Weight360.33 g/mol
Exact Mass360.10
IUPAC Name3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)c2[nH]nc(N)c2C#N)o1
InChIInChI=1S/C18H12N6O3/c1-10-2-3-12(24(25)26)7-14(10)16-5-4-13(27-16)6-11(8-19)17-15(9-20)18(21)23-22-17/h2-7H,1H3,(H3,21,22,23)/b11-6+
InChIKeyHWPNKVCEOJFTPD-IZZDOVSWSA-N
XLogP3.40
TPSA158.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(1-cyano-2-(5-(3-nitrophenyl)furan-2-yl)vinyl)-1H-pyrazole-4-carbonitrile
CID 5291130
5-amino-3-{(Z)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl}-1H-pyrazole-4-carbonitrile
CID 40507574
3-amino-5-[(Z)-1-cyano-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 44588749
6-Amino-3-methyl-4-(5-(3-nitrophenyl)furan-2-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2952830
Cambridge id 5789645
CID 5726347
5-amino-3-{(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5728372
3-amino-5-[(Z)-1-cyano-2-(5-phenylfuran-2-yl)ethenyl]-1H-pyrazole-4-carbonitrile
CID 5766770
3-(5-(3-Amino-1H-indazol-4-yl)furan-2-yl)-2-cyanoacrylamide
CID 78341175
3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile
CID 3406522
3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 3444139
3-amino-5-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 5828022
ethyl 4-{5-[2-(5-amino-4-cyano-1H-pyrazol-3-yl)-2-cyanovinyl]-2-furyl}benzoate
CID 5726363

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (CID 5337472) is 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)c2[nH]nc(N)c2C#N)o1.
What is the InChIKey of 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is HWPNKVCEOJFTPD-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H12N6O3/c1-10-2-3-12(24(25)26)7-14(10)16-5-4-13(27-16)6-11(8-19)17-15(9-20)18(21)23-22-17/h2-7H,1H3,(H3,21,22,23)/b11-6+.
What are the key properties of 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 360.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(Z)-1-cyano-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 5337472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).