4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole

C19H16FN5O2 — CID 51428308

IUPAC4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
SMILESCn1cc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C19H16FN5O2/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-/m0/s1
InChIKeyNEKOEMIHHRPDHW-IBGZPJMESA-N
MW365.37 g/mol
LogP3.82
Rot. Bonds4

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

4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole (PubChem CID 51428308) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
PubChem CID51428308
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Name4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
SMILESCn1cc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C19H16FN5O2/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-/m0/s1
InChIKeyNEKOEMIHHRPDHW-IBGZPJMESA-N
XLogP3.82
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole?
The IUPAC name of 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole (CID 51428308) is 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole?
The canonical SMILES for 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole is Cn1cc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole?
The InChIKey is NEKOEMIHHRPDHW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16FN5O2/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-/m0/s1.
What are the key properties of 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole?
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole has a molecular weight of 365.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole is sourced from PubChem (CID 51428308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).