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

C23H26ClN7O3 — CID 135134883

IUPAC(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
SMILESCCN1CCN(Cc2cc(Nc3n[nH]c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1
InChIInChI=1S/C23H26ClN7O3/c1-3-29-8-10-30(11-9-29)14-16-12-20(26-23-21(31(33)34)15(2)27-28-23)18(13-25-16)22(32)17-6-4-5-7-19(17)24/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyRCVCFESJQJFXAL-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.79
Rot. Bonds8

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

(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone (PubChem CID 135134883) has the molecular formula C23H26ClN7O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
PubChem CID135134883
Molecular FormulaC23H26ClN7O3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC Name(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
SMILESCCN1CCN(Cc2cc(Nc3n[nH]c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1
InChIInChI=1S/C23H26ClN7O3/c1-3-29-8-10-30(11-9-29)14-16-12-20(26-23-21(31(33)34)15(2)27-28-23)18(13-25-16)22(32)17-6-4-5-7-19(17)24/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyRCVCFESJQJFXAL-UHFFFAOYSA-N
XLogP3.79
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.79
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)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone (CID 135134883) is (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone is CCN1CCN(Cc2cc(Nc3n[nH]c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1.
What is the InChIKey of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The InChIKey is RCVCFESJQJFXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O3/c1-3-29-8-10-30(11-9-29)14-16-12-20(26-23-21(31(33)34)15(2)27-28-23)18(13-25-16)22(32)17-6-4-5-7-19(17)24/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone has a molecular weight of 483.96 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 135134883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).