[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate

C19H14N4O4 — CID 60573516

IUPAC[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCn3cc([N+](=O)[O-])cn3)cc2)cc1
InChIInChI=1S/C19H14N4O4/c20-11-14-1-3-15(4-2-14)16-5-7-18(8-6-16)27-19(24)9-10-22-13-17(12-21-22)23(25)26/h1-8,12-13H,9-10H2
InChIKeyIIUODRNJCHOZHL-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.33
Rot. Bonds6

About [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate

[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate (PubChem CID 60573516) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate
PubChem CID60573516
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCn3cc([N+](=O)[O-])cn3)cc2)cc1
InChIInChI=1S/C19H14N4O4/c20-11-14-1-3-15(4-2-14)16-5-7-18(8-6-16)27-19(24)9-10-22-13-17(12-21-22)23(25)26/h1-8,12-13H,9-10H2
InChIKeyIIUODRNJCHOZHL-UHFFFAOYSA-N
XLogP3.33
TPSA111.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate
CID 166204348
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate
CID 16621087
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8961360
[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 16590895
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
3-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481365
4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate
CID 102484228

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate (CID 60573516) is [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate is N#Cc1ccc(-c2ccc(OC(=O)CCn3cc([N+](=O)[O-])cn3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate?
The InChIKey is IIUODRNJCHOZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c20-11-14-1-3-15(4-2-14)16-5-7-18(8-6-16)27-19(24)9-10-22-13-17(12-21-22)23(25)26/h1-8,12-13H,9-10H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate?
[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate has a molecular weight of 362.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 60573516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).