4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C22H20ClN3O3 — CID 9264270

IUPAC4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc2oc(=O)cc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)c2cc1Cl
InChIInChI=1S/C22H20ClN3O3/c1-13-9-19-17(11-18(13)23)15(10-20(27)29-19)12-24-21-14(2)25(3)26(22(21)28)16-7-5-4-6-8-16/h4-11,24H,12H2,1-3H3
InChIKeyCWOHCQCGCXRUJC-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.16
Rot. Bonds4

About 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 9264270) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID9264270
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc2oc(=O)cc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)c2cc1Cl
InChIInChI=1S/C22H20ClN3O3/c1-13-9-19-17(11-18(13)23)15(10-20(27)29-19)12-24-21-14(2)25(3)26(22(21)28)16-7-5-4-6-8-16/h4-11,24H,12H2,1-3H3
InChIKeyCWOHCQCGCXRUJC-UHFFFAOYSA-N
XLogP4.16
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 175754430
CID 175754430
6-chloro-4-[(5-chloro-2-morpholin-4-ylanilino)methyl]-7-methylchromen-2-one
CID 9347319
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 108792024
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
CID 9347596
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
CID 3755720
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
CID 19145
6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
CID 9265659
1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 9264270) is 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc2oc(=O)cc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)c2cc1Cl.
What is the InChIKey of 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is CWOHCQCGCXRUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13-9-19-17(11-18(13)23)15(10-20(27)29-19)12-24-21-14(2)25(3)26(22(21)28)16-7-5-4-6-8-16/h4-11,24H,12H2,1-3H3.
What are the key properties of 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 409.87 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 9264270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).