(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone

C21H22ClN7O3 — CID 140960068

IUPAC(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(CN3CCNCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C21H22ClN7O3/c1-13-19(29(31)32)21(27-26-13)25-18-10-14(12-28-8-6-23-7-9-28)24-11-16(18)20(30)15-4-2-3-5-17(15)22/h2-5,10-11,23H,6-9,12H2,1H3,(H2,24,25,26,27)
InChIKeyGEKGAECIMXYFSA-UHFFFAOYSA-N
MW455.91 g/mol
LogP3.05
Rot. Bonds7

About (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone

(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone (PubChem CID 140960068) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone
PubChem CID140960068
Molecular FormulaC21H22ClN7O3
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(CN3CCNCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C21H22ClN7O3/c1-13-19(29(31)32)21(27-26-13)25-18-10-14(12-28-8-6-23-7-9-28)24-11-16(18)20(30)15-4-2-3-5-17(15)22/h2-5,10-11,23H,6-9,12H2,1H3,(H2,24,25,26,27)
InChIKeyGEKGAECIMXYFSA-UHFFFAOYSA-N
XLogP3.05
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone 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 (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone (CID 140960068) is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(CN3CCNCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone?
The InChIKey is GEKGAECIMXYFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c1-13-19(29(31)32)21(27-26-13)25-18-10-14(12-28-8-6-23-7-9-28)24-11-16(18)20(30)15-4-2-3-5-17(15)22/h2-5,10-11,23H,6-9,12H2,1H3,(H2,24,25,26,27).
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone has a molecular weight of 455.91 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 140960068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).