5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one

C15H12N4O3 — CID 22059877

IUPAC5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C2CC2)c1/C=C1\C=c2cc([N+](=O)[O-])ccc2=N1
InChIInChI=1S/C15H12N4O3/c20-15-12(14(17-18-15)8-1-2-8)7-10-5-9-6-11(19(21)22)3-4-13(9)16-10/h3-8H,1-2H2,(H2,17,18,20)/b10-7+
InChIKeyPTBQOAABQNTKPD-JXMROGBWSA-N
MW296.29 g/mol
LogP0.94
Rot. Bonds3

About 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one

5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 22059877) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one
PubChem CID22059877
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C2CC2)c1/C=C1\C=c2cc([N+](=O)[O-])ccc2=N1
InChIInChI=1S/C15H12N4O3/c20-15-12(14(17-18-15)8-1-2-8)7-10-5-9-6-11(19(21)22)3-4-13(9)16-10/h3-8H,1-2H2,(H2,17,18,20)/b10-7+
InChIKeyPTBQOAABQNTKPD-JXMROGBWSA-N
XLogP0.94
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 137065643
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CID 4038142
2-cyclopropyl-4-nitrophenol
CID 58858109
4-(2,4-dinitrophenyl)piperidine
CID 15925829
5-cyclopropylidene-4-[(5-nitro-1H-indol-2-yl)methylidene]pyrazolidin-3-one
CID 91547396
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde
CID 98007136
7-(2,4-dinitrophenyl)azepan-2-one
CID 121009002
N-cyclopropyl-2-hydrazinyl-4-nitro-N-propylbenzenesulfonamide
CID 43270705
2-(cyclopentylsulfanylmethyl)-4-nitroaniline
CID 63115900
(5S)-5-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 129411077
4-(2,4-dinitrophenoxy)piperidine
CID 62342248

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one (CID 22059877) is 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C2CC2)c1/C=C1\C=c2cc([N+](=O)[O-])ccc2=N1.
What is the InChIKey of 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is PTBQOAABQNTKPD-JXMROGBWSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-15-12(14(17-18-15)8-1-2-8)7-10-5-9-6-11(19(21)22)3-4-13(9)16-10/h3-8H,1-2H2,(H2,17,18,20)/b10-7+.
What are the key properties of 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one?
5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 296.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(E)-(5-nitroindol-2-ylidene)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 22059877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).