4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C31H33N5O2 — CID 5130911

IUPAC4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C31H33N5O2/c1-21-27(30(37)35(33(21)5)25-13-9-7-10-14-25)29(23-17-19-24(20-18-23)32(3)4)28-22(2)34(6)36(31(28)38)26-15-11-8-12-16-26/h7-20,29H,1-6H3
InChIKeyXGFOIYKDPANXQH-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.53
Rot. Bonds6

About 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 5130911) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID5130911
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C31H33N5O2/c1-21-27(30(37)35(33(21)5)25-13-9-7-10-14-25)29(23-17-19-24(20-18-23)32(3)4)28-22(2)34(6)36(31(28)38)26-15-11-8-12-16-26/h7-20,29H,1-6H3
InChIKeyXGFOIYKDPANXQH-UHFFFAOYSA-N
XLogP4.53
TPSA57.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 5130911) is 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XGFOIYKDPANXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-21-27(30(37)35(33(21)5)25-13-9-7-10-14-25)29(23-17-19-24(20-18-23)32(3)4)28-22(2)34(6)36(31(28)38)26-15-11-8-12-16-26/h7-20,29H,1-6H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 507.64 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5130911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).