(4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C22H18F5N5O3 — CID 126056677

IUPAC(4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIInChI=1S/C22H18F5N5O3/c1-11-14(22(33)31(28-11)21-19(26)17(24)16(23)18(25)20(21)27)10-12-9-13(32(34)35)3-4-15(12)30-7-5-29(2)6-8-30/h3-4,9-10H,5-8H2,1-2H3/b14-10+
InChIKeySZVCGXNVRQULOP-GXDHUFHOSA-N
MW495.41 g/mol
LogP3.85
Rot. Bonds4

About (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126056677) has the molecular formula C22H18F5N5O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
PubChem CID126056677
Molecular FormulaC22H18F5N5O3
Molecular Weight495.41 g/mol
Exact Mass495.13
IUPAC Name(4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIInChI=1S/C22H18F5N5O3/c1-11-14(22(33)31(28-11)21-19(26)17(24)16(23)18(25)20(21)27)10-12-9-13(32(34)35)3-4-15(12)30-7-5-29(2)6-8-30/h3-4,9-10H,5-8H2,1-2H3/b14-10+
InChIKeySZVCGXNVRQULOP-GXDHUFHOSA-N
XLogP3.85
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126035944
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044539
(4Z)-4-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174153
(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 126040978
(4Z)-4-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5342973
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522237
(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044957
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065
(5Z)-1-(2-fluorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522236

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126056677) is (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1.
What is the InChIKey of (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The InChIKey is SZVCGXNVRQULOP-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H18F5N5O3/c1-11-14(22(33)31(28-11)21-19(26)17(24)16(23)18(25)20(21)27)10-12-9-13(32(34)35)3-4-15(12)30-7-5-29(2)6-8-30/h3-4,9-10H,5-8H2,1-2H3/b14-10+.
What are the key properties of (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
(4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 495.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126056677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).