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

C21H21N5O3 — CID 53491308

IUPAC3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESCCn1cc(C2CC(c3cccc(O)c3)=NN2c2ccc([N+](=O)[O-])cc2)c(C)n1
InChIInChI=1S/C21H21N5O3/c1-3-24-13-19(14(2)22-24)21-12-20(15-5-4-6-18(27)11-15)23-25(21)16-7-9-17(10-8-16)26(28)29/h4-11,13,21,27H,3,12H2,1-2H3
InChIKeyQLCPSGYXNRQUSI-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.18
Rot. Bonds5

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

3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 53491308) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
PubChem CID53491308
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESCCn1cc(C2CC(c3cccc(O)c3)=NN2c2ccc([N+](=O)[O-])cc2)c(C)n1
InChIInChI=1S/C21H21N5O3/c1-3-24-13-19(14(2)22-24)21-12-20(15-5-4-6-18(27)11-15)23-25(21)16-7-9-17(10-8-16)26(28)29/h4-11,13,21,27H,3,12H2,1-2H3
InChIKeyQLCPSGYXNRQUSI-UHFFFAOYSA-N
XLogP4.18
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.18
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-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 53491327
1-ethyl-3-methyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]pyrazole
CID 51851957
3-[2-(4-nitrophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazol-5-yl]phenol
CID 53491313
2-[3-(1-ethylpyrazol-3-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 135633348
1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole
CID 40554382
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
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
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 3129449

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol (CID 53491308) is 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol is CCn1cc(C2CC(c3cccc(O)c3)=NN2c2ccc([N+](=O)[O-])cc2)c(C)n1.
What is the InChIKey of 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is QLCPSGYXNRQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-3-24-13-19(14(2)22-24)21-12-20(15-5-4-6-18(27)11-15)23-25(21)16-7-9-17(10-8-16)26(28)29/h4-11,13,21,27H,3,12H2,1-2H3.
What are the key properties of 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 391.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 53491308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).