4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C26H28N4O2 — CID 2468231

IUPAC4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(C(=O)CN(C)c2ccccc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H28N4O2/c1-18-16-23(24(31)17-27(4)21-12-8-6-9-13-21)19(2)29(18)25-20(3)28(5)30(26(25)32)22-14-10-7-11-15-22/h6-16H,17H2,1-5H3
InChIKeyDSNJUDNBYGZDDV-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.21
Rot. Bonds6

About 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2468231) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2468231
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(C(=O)CN(C)c2ccccc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H28N4O2/c1-18-16-23(24(31)17-27(4)21-12-8-6-9-13-21)19(2)29(18)25-20(3)28(5)30(26(25)32)22-14-10-7-11-15-22/h6-16H,17H2,1-5H3
InChIKeyDSNJUDNBYGZDDV-UHFFFAOYSA-N
XLogP4.21
TPSA52.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2468231) is 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(C(=O)CN(C)c2ccccc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DSNJUDNBYGZDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-16-23(24(31)17-27(4)21-12-8-6-9-13-21)19(2)29(18)25-20(3)28(5)30(26(25)32)22-14-10-7-11-15-22/h6-16H,17H2,1-5H3.
What are the key properties of 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 428.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[2-(N-methylanilino)acetyl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2468231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).