1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole

C13H14N4O2 — CID 176615836

IUPAC1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2cc(N3CCCC3)cn2)cc1
InChIInChI=1S/C13H14N4O2/c18-17(19)12-5-3-11(4-6-12)16-10-13(9-14-16)15-7-1-2-8-15/h3-6,9-10H,1-2,7-8H2
InChIKeyATBGUNVJHILNBC-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.38
Rot. Bonds3

About 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole

1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole (PubChem CID 176615836) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
PubChem CID176615836
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2cc(N3CCCC3)cn2)cc1
InChIInChI=1S/C13H14N4O2/c18-17(19)12-5-3-11(4-6-12)16-10-13(9-14-16)15-7-1-2-8-15/h3-6,9-10H,1-2,7-8H2
InChIKeyATBGUNVJHILNBC-UHFFFAOYSA-N
XLogP2.38
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(azepan-1-yl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 51117901
4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
4-nitro-1-phenylpyrazole
CID 2755894
(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115499
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 111430040
N-(5-morpholin-4-yl-2-pyridinyl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47034576
4-[1-(4-nitrophenyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240073
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
4-(1-methylpyrazol-4-yl)-1-(4-nitrophenyl)piperidine
CID 133300632

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole?
The IUPAC name of 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole (CID 176615836) is 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole is O=[N+]([O-])c1ccc(-n2cc(N3CCCC3)cn2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole?
The InChIKey is ATBGUNVJHILNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-17(19)12-5-3-11(4-6-12)16-10-13(9-14-16)15-7-1-2-8-15/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole?
1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole has a molecular weight of 258.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole is sourced from PubChem (CID 176615836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).