(2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one

C23H28ClN7O3 — CID 142373315

IUPAC(2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C(=C)Cl)C(=O)c1cnc(CN2CCN(CC)CC2)cc1Nc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H28ClN7O3/c1-5-7-18(15(3)24)22(32)19-13-25-17(14-30-10-8-29(6-2)9-11-30)12-20(19)26-23-21(31(33)34)16(4)27-28-23/h5,7,12-13H,1,3,6,8-11,14H2,2,4H3,(H2,25,26,27,28)/b18-7+
InChIKeyRUPRICZACLIUNL-CNHKJKLMSA-N
MW485.98 g/mol
LogP3.95
Rot. Bonds10

About (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one

(2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one (PubChem CID 142373315) has the molecular formula C23H28ClN7O3 and a molecular weight of 485.98 g/mol. Its IUPAC name is (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one
PubChem CID142373315
Molecular FormulaC23H28ClN7O3
Molecular Weight485.98 g/mol
Exact Mass485.19
IUPAC Name(2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C(=C)Cl)C(=O)c1cnc(CN2CCN(CC)CC2)cc1Nc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H28ClN7O3/c1-5-7-18(15(3)24)22(32)19-13-25-17(14-30-10-8-29(6-2)9-11-30)12-20(19)26-23-21(31(33)34)16(4)27-28-23/h5,7,12-13H,1,3,6,8-11,14H2,2,4H3,(H2,25,26,27,28)/b18-7+
InChIKeyRUPRICZACLIUNL-CNHKJKLMSA-N
XLogP3.95
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-5-nitropyridine-3-carboxamide
CID 45914227
(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitroso-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
CID 135134882
(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
CID 135134883
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 137462371
[6-bromo-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 137462373
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-3-pyridinyl]methanone
CID 137462378
(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
CID 137473078
(2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
CID 137473108
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(oxan-4-yl)-3-pyridinyl]methanone
CID 137473179
[6-Bromo-4-[(1,5-dimethyl-4-nitropyrazol-3-yl)amino]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 137502213
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone
CID 140960056
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-(piperazin-1-ylmethyl)-3-pyridinyl]methanone
CID 140960068

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one?
The IUPAC name of (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one (CID 142373315) is (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one.
What is the SMILES notation for (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one?
The canonical SMILES for (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one is C=C/C=C(\C(=C)Cl)C(=O)c1cnc(CN2CCN(CC)CC2)cc1Nc1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one?
The InChIKey is RUPRICZACLIUNL-CNHKJKLMSA-N. The full InChI is InChI=1S/C23H28ClN7O3/c1-5-7-18(15(3)24)22(32)19-13-25-17(14-30-10-8-29(6-2)9-11-30)12-20(19)26-23-21(31(33)34)16(4)27-28-23/h5,7,12-13H,1,3,6,8-11,14H2,2,4H3,(H2,25,26,27,28)/b18-7+.
What are the key properties of (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one?
(2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one has a molecular weight of 485.98 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-chloroethenyl)-1-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]penta-2,4-dien-1-one is sourced from PubChem (CID 142373315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).