4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole

C19H16IN5O2 — CID 51618536

IUPAC4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
SMILESCn1cc([C@H]2CC(c3ccc(I)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C19H16IN5O2/c1-23-12-14(11-21-23)19-10-18(13-2-4-15(20)5-3-13)22-24(19)16-6-8-17(9-7-16)25(26)27/h2-9,11-12,19H,10H2,1H3/t19-/m1/s1
InChIKeyHIPFFQTZGPVJMG-LJQANCHMSA-N
MW473.27 g/mol
LogP4.29
Rot. Bonds4

About 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole

4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole (PubChem CID 51618536) has the molecular formula C19H16IN5O2 and a molecular weight of 473.27 g/mol. Its IUPAC name is 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
PubChem CID51618536
Molecular FormulaC19H16IN5O2
Molecular Weight473.27 g/mol
Exact Mass473.03
IUPAC Name4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
SMILESCn1cc([C@H]2CC(c3ccc(I)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C19H16IN5O2/c1-23-12-14(11-21-23)19-10-18(13-2-4-15(20)5-3-13)22-24(19)16-6-8-17(9-7-16)25(26)27/h2-9,11-12,19H,10H2,1H3/t19-/m1/s1
InChIKeyHIPFFQTZGPVJMG-LJQANCHMSA-N
XLogP4.29
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1,5-dimethylpyrazole
CID 51424031
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole
CID 40554382
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 54589645
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
4-(1-methylpyrazol-4-yl)-1-(4-nitrophenyl)piperidine
CID 133300632
1-ethyl-3-methyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]pyrazole
CID 51851957

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole?
The IUPAC name of 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole (CID 51618536) is 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole?
The canonical SMILES for 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole is Cn1cc([C@H]2CC(c3ccc(I)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole?
The InChIKey is HIPFFQTZGPVJMG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16IN5O2/c1-23-12-14(11-21-23)19-10-18(13-2-4-15(20)5-3-13)22-24(19)16-6-8-17(9-7-16)25(26)27/h2-9,11-12,19H,10H2,1H3/t19-/m1/s1.
What are the key properties of 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole?
4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole has a molecular weight of 473.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole is sourced from PubChem (CID 51618536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).