2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile

C12H6ClN5O3 — CID 4767361

IUPAC2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C12H6ClN5O3/c13-11-7-17(16-12(11)18(19)20)6-10-2-1-9(21-10)3-8(4-14)5-15/h1-3,7H,6H2
InChIKeyFFCUTJDPJAYZSQ-UHFFFAOYSA-N
MW303.67 g/mol
LogP2.52
Rot. Bonds4

About 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile

2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile (PubChem CID 4767361) has the molecular formula C12H6ClN5O3 and a molecular weight of 303.67 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile
PubChem CID4767361
Molecular FormulaC12H6ClN5O3
Molecular Weight303.67 g/mol
Exact Mass303.02
IUPAC Name2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C12H6ClN5O3/c13-11-7-17(16-12(11)18(19)20)6-10-2-1-9(21-10)3-8(4-14)5-15/h1-3,7H,6H2
InChIKeyFFCUTJDPJAYZSQ-UHFFFAOYSA-N
XLogP2.52
TPSA121.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 52.52
H-Bond Donors ≤ 50
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

(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554940
1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine
CID 170865082
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541534
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566791
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568796
4-[3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propyl]morpholine
CID 170871258
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
CID 79173591
3-chloro-6-[(4-chloro-3-nitropyrazol-1-yl)methyl]pyridazine
CID 104513974
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543295

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile (CID 4767361) is 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1.
What is the InChIKey of 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile?
The InChIKey is FFCUTJDPJAYZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5O3/c13-11-7-17(16-12(11)18(19)20)6-10-2-1-9(21-10)3-8(4-14)5-15/h1-3,7H,6H2.
What are the key properties of 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile?
2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile has a molecular weight of 303.67 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 4767361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).