4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one

C17H18ClN5O — CID 90795843

IUPAC4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(Nc2cc(Cl)c(N)cc2N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H18ClN5O/c1-10-16(21-15-8-12(18)13(19)9-14(15)20)17(24)23(22(10)2)11-6-4-3-5-7-11/h3-9,21H,19-20H2,1-2H3
InChIKeyRDDWCLFMHJKBEC-UHFFFAOYSA-N
MW343.82 g/mol
LogP3.05
Rot. Bonds3

About 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one

4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 90795843) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID90795843
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(Nc2cc(Cl)c(N)cc2N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H18ClN5O/c1-10-16(21-15-8-12(18)13(19)9-14(15)20)17(24)23(22(10)2)11-6-4-3-5-7-11/h3-9,21H,19-20H2,1-2H3
InChIKeyRDDWCLFMHJKBEC-UHFFFAOYSA-N
XLogP3.05
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4,5-dichlorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 91309474
CID 175754430
CID 175754430
4-(5-fluoro-2-methoxyanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110452741
4-[[3-(3,4-dichloroanilino)quinoxalin-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23824939
4-[2-(2-hydroxyphenyl)hydrazinyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 58969767
4-[(4-chloro-2-methoxy-5-oxo-2H-furan-3-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 58882845
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iodobenzamide
CID 39705744
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
4-[[5-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1401387
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one (CID 90795843) is 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(Nc2cc(Cl)c(N)cc2N)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RDDWCLFMHJKBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-10-16(21-15-8-12(18)13(19)9-14(15)20)17(24)23(22(10)2)11-6-4-3-5-7-11/h3-9,21H,19-20H2,1-2H3.
What are the key properties of 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one?
4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 343.82 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 90795843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).