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

C23H26ClN7O2 — CID 135134882

IUPAC(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
SMILESCCN1CCN(Cc2cc(Nc3n[nH]c(C)c3N=O)c(C(=O)c3ccccc3Cl)cn2)CC1
InChIInChI=1S/C23H26ClN7O2/c1-3-30-8-10-31(11-9-30)14-16-12-20(26-23-21(29-33)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)
InChIKeyOWXYMBIBGDVIJX-UHFFFAOYSA-N
MW467.96 g/mol
LogP4.28
Rot. Bonds8

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

(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone (PubChem CID 135134882) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
PubChem CID135134882
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
SMILESCCN1CCN(Cc2cc(Nc3n[nH]c(C)c3N=O)c(C(=O)c3ccccc3Cl)cn2)CC1
InChIInChI=1S/C23H26ClN7O2/c1-3-30-8-10-31(11-9-30)14-16-12-20(26-23-21(29-33)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)
InChIKeyOWXYMBIBGDVIJX-UHFFFAOYSA-N
XLogP4.28
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone (CID 135134882) is (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-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-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone is CCN1CCN(Cc2cc(Nc3n[nH]c(C)c3N=O)c(C(=O)c3ccccc3Cl)cn2)CC1.
What is the InChIKey of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The InChIKey is OWXYMBIBGDVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-3-30-8-10-31(11-9-30)14-16-12-20(26-23-21(29-33)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-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone has a molecular weight of 467.96 g/mol, XLogP of 4.28, 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-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 135134882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).