4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole

C12H13N5O2 — CID 78200143

IUPAC4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole
SMILESO=[N+]([O-])C1CNNC1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H13N5O2/c18-17(19)11-7-13-15-12(11)9-6-14-16(8-9)10-4-2-1-3-5-10/h1-6,8,11-13,15H,7H2
InChIKeyKKRNLCJVXMIPOA-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.67
Rot. Bonds3

About 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole

4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole (PubChem CID 78200143) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole
PubChem CID78200143
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole
SMILESO=[N+]([O-])C1CNNC1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H13N5O2/c18-17(19)11-7-13-15-12(11)9-6-14-16(8-9)10-4-2-1-3-5-10/h1-6,8,11-13,15H,7H2
InChIKeyKKRNLCJVXMIPOA-UHFFFAOYSA-N
XLogP0.67
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
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

4-nitro-1-phenylpyrazole
CID 2755894
N-methyl-3-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazolidine-4-carboxamide
CID 52990156
4-(4-methylpyrrolidin-2-yl)-1-phenylpyrazole
CID 64687894
trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride
CID 170910890
cis-(1S,2R)-N-[(R)-cyano-(1-phenylpyrazol-4-yl)methyl]-2-nitrocyclopropane-1-carboxamide
CID 124736796
4-[2-(bromomethyl)cyclopropyl]-1-phenylpyrazole
CID 81350650
2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
CID 60920769
5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
CID 87738645
2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one
CID 81414983
N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide
CID 75129510
(5S)-3-bromo-5-(1-phenylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole
CID 58126784
5,5-dicyclopropyl-3-[(1-phenylpyrazol-4-yl)methyl]imidazolidine-2,4-dione
CID 71924329

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole?
The IUPAC name of 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole (CID 78200143) is 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole.
What is the SMILES notation for 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole?
The canonical SMILES for 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole is O=[N+]([O-])C1CNNC1c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole?
The InChIKey is KKRNLCJVXMIPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c18-17(19)11-7-13-15-12(11)9-6-14-16(8-9)10-4-2-1-3-5-10/h1-6,8,11-13,15H,7H2.
What are the key properties of 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole?
4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole has a molecular weight of 259.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitropyrazolidin-3-yl)-1-phenylpyrazole is sourced from PubChem (CID 78200143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).