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

C21H22ClN7O3 — CID 137462371

IUPAC(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(N3CCN(C)CC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C21H22ClN7O3/c1-13-19(29(31)32)21(26-25-13)24-17-11-18(28-9-7-27(2)8-10-28)23-12-15(17)20(30)14-5-3-4-6-16(14)22/h3-6,11-12H,7-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyHVTCZXZDDHMGIO-UHFFFAOYSA-N
MW455.91 g/mol
LogP3.40
Rot. Bonds6

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

(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone (PubChem CID 137462371) 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-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
PubChem CID137462371
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-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(N3CCN(C)CC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C21H22ClN7O3/c1-13-19(29(31)32)21(26-25-13)24-17-11-18(28-9-7-27(2)8-10-28)23-12-15(17)20(30)14-5-3-4-6-16(14)22/h3-6,11-12H,7-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyHVTCZXZDDHMGIO-UHFFFAOYSA-N
XLogP3.40
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 53.40
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone (CID 137462371) is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(N3CCN(C)CC3)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-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone?
The InChIKey is HVTCZXZDDHMGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c1-13-19(29(31)32)21(26-25-13)24-17-11-18(28-9-7-27(2)8-10-28)23-12-15(17)20(30)14-5-3-4-6-16(14)22/h3-6,11-12H,7-10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone has a molecular weight of 455.91 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 137462371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).