ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate

C26H25Cl3N6O4 — CID 139076245

IUPACethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/c1ccc(Cl)cc1)N(C(=O)c1c(Cl)c(CC)nn1C)C(=O)c1c(Cl)c(CC)nn1C
InChIInChI=1S/C26H25Cl3N6O4/c1-6-17-19(28)22(33(4)31-17)24(36)35(25(37)23-20(29)18(7-2)32-34(23)5)21(14-9-11-15(27)12-10-14)16(13-30)26(38)39-8-3/h9-12H,6-8H2,1-5H3/b21-16-
InChIKeyLIXTXABHTIOHON-PGMHBOJBSA-N
MW591.88 g/mol
LogP5.02
Rot. Bonds8

About ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate

ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate (PubChem CID 139076245) has the molecular formula C26H25Cl3N6O4 and a molecular weight of 591.88 g/mol. Its IUPAC name is ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
PubChem CID139076245
Molecular FormulaC26H25Cl3N6O4
Molecular Weight591.88 g/mol
Exact Mass590.10
IUPAC Nameethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/c1ccc(Cl)cc1)N(C(=O)c1c(Cl)c(CC)nn1C)C(=O)c1c(Cl)c(CC)nn1C
InChIInChI=1S/C26H25Cl3N6O4/c1-6-17-19(28)22(33(4)31-17)24(36)35(25(37)23-20(29)18(7-2)32-34(23)5)21(14-9-11-15(27)12-10-14)16(13-30)26(38)39-8-3/h9-12H,6-8H2,1-5H3/b21-16-
InChIKeyLIXTXABHTIOHON-PGMHBOJBSA-N
XLogP5.02
TPSA123.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.88
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate (CID 139076245) is ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C(/c1ccc(Cl)cc1)N(C(=O)c1c(Cl)c(CC)nn1C)C(=O)c1c(Cl)c(CC)nn1C.
What is the InChIKey of ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is LIXTXABHTIOHON-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H25Cl3N6O4/c1-6-17-19(28)22(33(4)31-17)24(36)35(25(37)23-20(29)18(7-2)32-34(23)5)21(14-9-11-15(27)12-10-14)16(13-30)26(38)39-8-3/h9-12H,6-8H2,1-5H3/b21-16-.
What are the key properties of ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 591.88 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[bis(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-(4-chlorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 139076245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).