3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine

C20H21N5O3 — CID 2391336

IUPAC3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O3/c21-20-19(15-5-2-1-3-6-15)18(14-23-9-11-28-12-10-23)22-24(20)16-7-4-8-17(13-16)25(26)27/h1-8,13H,9-12,14,21H2
InChIKeyHAAYZZABZAEEKV-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.86
Rot. Bonds5

About 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine

3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine (PubChem CID 2391336) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine
PubChem CID2391336
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N5O3/c21-20-19(15-5-2-1-3-6-15)18(14-23-9-11-28-12-10-23)22-24(20)16-7-4-8-17(13-16)25(26)27/h1-8,13H,9-12,14,21H2
InChIKeyHAAYZZABZAEEKV-UHFFFAOYSA-N
XLogP2.86
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.86
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'}

Analyze 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine?
The IUPAC name of 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine (CID 2391336) is 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine is Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine?
The InChIKey is HAAYZZABZAEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c21-20-19(15-5-2-1-3-6-15)18(14-23-9-11-28-12-10-23)22-24(20)16-7-4-8-17(13-16)25(26)27/h1-8,13H,9-12,14,21H2.
What are the key properties of 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine?
3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine has a molecular weight of 379.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine is sourced from PubChem (CID 2391336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).