3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol

C20H19N5O3 — CID 53491327

IUPAC3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESCc1nn(C)cc1C1CC(c2cccc(O)c2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O3/c1-13-18(12-23(2)21-13)20-11-19(14-4-3-5-17(26)10-14)22-24(20)15-6-8-16(9-7-15)25(27)28/h3-10,12,20,26H,11H2,1-2H3
InChIKeyMCLSWRALFABTQH-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.70
Rot. Bonds4

About 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol

3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 53491327) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
PubChem CID53491327
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESCc1nn(C)cc1C1CC(c2cccc(O)c2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O3/c1-13-18(12-23(2)21-13)20-11-19(14-4-3-5-17(26)10-14)22-24(20)15-6-8-16(9-7-15)25(27)28/h3-10,12,20,26H,11H2,1-2H3
InChIKeyMCLSWRALFABTQH-UHFFFAOYSA-N
XLogP3.70
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 53491308
3-[2-(4-nitrophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazol-5-yl]phenol
CID 53491313
1-ethyl-3-methyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]pyrazole
CID 51851957
4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 136792294
4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1,5-dimethylpyrazole
CID 51424031
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51618536
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
3-(4-nitrophenyl)phenol
CID 15743438
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 3129449

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol (CID 53491327) is 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol is Cc1nn(C)cc1C1CC(c2cccc(O)c2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is MCLSWRALFABTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-13-18(12-23(2)21-13)20-11-19(14-4-3-5-17(26)10-14)22-24(20)15-6-8-16(9-7-15)25(27)28/h3-10,12,20,26H,11H2,1-2H3.
What are the key properties of 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 377.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 53491327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).