2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine

C21H16N4O3 — CID 11360768

IUPAC2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine
SMILESNc1c(C2=NNC(c3ccc([N+](=O)[O-])cc3)C2)oc2ccc3ccccc3c12
InChIInChI=1S/C21H16N4O3/c22-20-19-15-4-2-1-3-12(15)7-10-18(19)28-21(20)17-11-16(23-24-17)13-5-8-14(9-6-13)25(26)27/h1-10,16,23H,11,22H2
InChIKeyCRDHWBUZKAFJBP-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.52
Rot. Bonds3

About 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine

2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine (PubChem CID 11360768) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine
PubChem CID11360768
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine
SMILESNc1c(C2=NNC(c3ccc([N+](=O)[O-])cc3)C2)oc2ccc3ccccc3c12
InChIInChI=1S/C21H16N4O3/c22-20-19-15-4-2-1-3-12(15)7-10-18(19)28-21(20)17-11-16(23-24-17)13-5-8-14(9-6-13)25(26)27/h1-10,16,23H,11,22H2
InChIKeyCRDHWBUZKAFJBP-UHFFFAOYSA-N
XLogP4.52
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 877364
15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione
CID 71605507
2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine
CID 15238984
2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate
CID 6945530
1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969999
6-hydroxy-1,3-dimethyl-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969926
6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804724
1-[5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]naphthalen-2-ol
CID 137156212
6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879635
1-(4-nitrophenyl)phenanthren-4-amine
CID 174932907
(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione
CID 7305489

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine?
The IUPAC name of 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine (CID 11360768) is 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine.
What is the SMILES notation for 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine?
The canonical SMILES for 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine is Nc1c(C2=NNC(c3ccc([N+](=O)[O-])cc3)C2)oc2ccc3ccccc3c12.
What is the InChIKey of 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine?
The InChIKey is CRDHWBUZKAFJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c22-20-19-15-4-2-1-3-12(15)7-10-18(19)28-21(20)17-11-16(23-24-17)13-5-8-14(9-6-13)25(26)27/h1-10,16,23H,11,22H2.
What are the key properties of 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine?
2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine has a molecular weight of 372.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine is sourced from PubChem (CID 11360768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).