(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole

C15H12N4O4 — CID 100816860

IUPAC(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C15H12N4O4/c20-18(21)12-5-1-10(2-6-12)14-9-15(17-16-14)11-3-7-13(8-4-11)19(22)23/h1-8,14,16H,9H2/t14-/m1/s1
InChIKeyPRYHMDUYUTYJGZ-CQSZACIVSA-N
MW312.29 g/mol
LogP2.94
Rot. Bonds4

About (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole

(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole (PubChem CID 100816860) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
PubChem CID100816860
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C15H12N4O4/c20-18(21)12-5-1-10(2-6-12)14-9-15(17-16-14)11-3-7-13(8-4-11)19(22)23/h1-8,14,16H,9H2/t14-/m1/s1
InChIKeyPRYHMDUYUTYJGZ-CQSZACIVSA-N
XLogP2.94
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 877364
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
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
6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879635
3-(4-bromophenyl)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole
CID 15628692
2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine
CID 11360768
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
3-(4-methylphenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 14956433
1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969999
1-butyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969964

Frequently Asked Questions

What is the IUPAC name of (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole?
The IUPAC name of (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole (CID 100816860) is (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole?
The canonical SMILES for (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole is O=[N+]([O-])c1ccc(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole?
The InChIKey is PRYHMDUYUTYJGZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12N4O4/c20-18(21)12-5-1-10(2-6-12)14-9-15(17-16-14)11-3-7-13(8-4-11)19(22)23/h1-8,14,16H,9H2/t14-/m1/s1.
What are the key properties of (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole?
(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole has a molecular weight of 312.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 100816860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).