4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one

C78H122N10O7 — CID 159491380

IUPAC4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one
SMILESC.C.C.C.CC(C)CCCC(C)CCCC(C)CCCC(C)C1CN(c2ccccc2)NC1=O.CC1C(=O)NN(c2ccccc2)C1C.CCC=CCC1CN(c2ccccc2)NC1=O.COc1ccc(N2CC(C)C(=O)N2)cc1.COc1cccc(N2CC(C)C(=O)N2)c1
InChIInChI=1S/C27H46N2O.C14H18N2O.2C11H14N2O2.C11H14N2O.4CH4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)26-20-29(28-27(26)30)25-18-7-6-8-19-25;1-2-3-5-8-12-11-16(15-14(12)17)13-9-6-4-7-10-13;1-8-7-13(12-11(8)14)9-3-5-10(15-2)6-4-9;1-8-7-13(12-11(8)14)9-4-3-5-10(6-9)15-2;1-8-9(2)13(12-11(8)14)10-6-4-3-5-7-10;;;;/h6-8,18-19,21-24,26H,9-17,20H2,1-5H3,(H,28,30);3-7,9-10,12H,2,8,11H2,1H3,(H,15,17);2*3-6,8H,7H2,1-2H3,(H,12,14);3-9H,1-2H3,(H,12,14);4*1H4
InChIKeyLYFSAOBIXGLSEX-UHFFFAOYSA-N
MW1311.90 g/mol
LogP16.21
Rot. Bonds23

About 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one

4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one (PubChem CID 159491380) has the molecular formula C78H122N10O7 and a molecular weight of 1311.90 g/mol. Its IUPAC name is 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one.

Molecular Properties

Compound Name4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one
PubChem CID159491380
Molecular FormulaC78H122N10O7
Molecular Weight1311.90 g/mol
Exact Mass1310.95
IUPAC Name4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one
SMILESC.C.C.C.CC(C)CCCC(C)CCCC(C)CCCC(C)C1CN(c2ccccc2)NC1=O.CC1C(=O)NN(c2ccccc2)C1C.CCC=CCC1CN(c2ccccc2)NC1=O.COc1ccc(N2CC(C)C(=O)N2)cc1.COc1cccc(N2CC(C)C(=O)N2)c1
InChIInChI=1S/C27H46N2O.C14H18N2O.2C11H14N2O2.C11H14N2O.4CH4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)26-20-29(28-27(26)30)25-18-7-6-8-19-25;1-2-3-5-8-12-11-16(15-14(12)17)13-9-6-4-7-10-13;1-8-7-13(12-11(8)14)9-3-5-10(15-2)6-4-9;1-8-7-13(12-11(8)14)9-4-3-5-10(6-9)15-2;1-8-9(2)13(12-11(8)14)10-6-4-3-5-7-10;;;;/h6-8,18-19,21-24,26H,9-17,20H2,1-5H3,(H,28,30);3-7,9-10,12H,2,8,11H2,1H3,(H,15,17);2*3-6,8H,7H2,1-2H3,(H,12,14);3-9H,1-2H3,(H,12,14);4*1H4
InChIKeyLYFSAOBIXGLSEX-UHFFFAOYSA-N
XLogP16.21
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.90
LogP ≤ 516.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one?
The IUPAC name of 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one (CID 159491380) is 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one.
What is the SMILES notation for 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one?
The canonical SMILES for 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one is C.C.C.C.CC(C)CCCC(C)CCCC(C)CCCC(C)C1CN(c2ccccc2)NC1=O.CC1C(=O)NN(c2ccccc2)C1C.CCC=CCC1CN(c2ccccc2)NC1=O.COc1ccc(N2CC(C)C(=O)N2)cc1.COc1cccc(N2CC(C)C(=O)N2)c1.
What is the InChIKey of 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one?
The InChIKey is LYFSAOBIXGLSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O.C14H18N2O.2C11H14N2O2.C11H14N2O.4CH4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)26-20-29(28-27(26)30)25-18-7-6-8-19-25;1-2-3-5-8-12-11-16(15-14(12)17)13-9-6-4-7-10-13;1-8-7-13(12-11(8)14)9-3-5-10(15-2)6-4-9;1-8-7-13(12-11(8)14)9-4-3-5-10(6-9)15-2;1-8-9(2)13(12-11(8)14)10-6-4-3-5-7-10;;;;/h6-8,18-19,21-24,26H,9-17,20H2,1-5H3,(H,28,30);3-7,9-10,12H,2,8,11H2,1H3,(H,15,17);2*3-6,8H,7H2,1-2H3,(H,12,14);3-9H,1-2H3,(H,12,14);4*1H4.
What are the key properties of 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one?
4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one has a molecular weight of 1311.90 g/mol, XLogP of 16.21, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one is sourced from PubChem (CID 159491380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).