4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H20ClN5O3 — CID 40533171

IUPAC4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc([N+](=O)[O-])c(N(C)C)cc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20ClN5O3/c1-13-19(20(27)25(24(13)4)15-8-6-5-7-9-15)22-12-14-10-18(26(28)29)17(23(2)3)11-16(14)21/h5-12H,1-4H3/b22-12+
InChIKeyRSTKZKXPTSYDKR-WSDLNYQXSA-N
MW413.87 g/mol
LogP3.86
Rot. Bonds5

About 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 40533171) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID40533171
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2cc([N+](=O)[O-])c(N(C)C)cc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20ClN5O3/c1-13-19(20(27)25(24(13)4)15-8-6-5-7-9-15)22-12-14-10-18(26(28)29)17(23(2)3)11-16(14)21/h5-12H,1-4H3/b22-12+
InChIKeyRSTKZKXPTSYDKR-WSDLNYQXSA-N
XLogP3.86
TPSA85.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3376750
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753
1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
CID 5024252
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135823384
1,5-dimethyl-4-[(5-nitrofuran-2-yl)methylideneamino]-2-phenylpyrazol-3-one
CID 629801
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[[4-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 136798482
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 545014
2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
CID 13235809

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 40533171) is 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cc([N+](=O)[O-])c(N(C)C)cc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RSTKZKXPTSYDKR-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-13-19(20(27)25(24(13)4)15-8-6-5-7-9-15)22-12-14-10-18(26(28)29)17(23(2)3)11-16(14)21/h5-12H,1-4H3/b22-12+.
What are the key properties of 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 413.87 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-(dimethylamino)-5-nitrophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 40533171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).