N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide

C28H35N5O2 — CID 123541926

IUPACN-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
SMILESC=CC(C(=O)N(C)C(CCNC(=O)c1cccn1C)Cc1ccccc1)=C(C)n1nc(C)cc1C
InChIInChI=1S/C28H35N5O2/c1-7-25(22(4)33-21(3)18-20(2)30-33)28(35)32(6)24(19-23-12-9-8-10-13-23)15-16-29-27(34)26-14-11-17-31(26)5/h7-14,17-18,24H,1,15-16,19H2,2-6H3,(H,29,34)
InChIKeyVGMKXPIOVJCOLQ-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.15
Rot. Bonds10

About N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide

N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide (PubChem CID 123541926) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
PubChem CID123541926
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC NameN-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
SMILESC=CC(C(=O)N(C)C(CCNC(=O)c1cccn1C)Cc1ccccc1)=C(C)n1nc(C)cc1C
InChIInChI=1S/C28H35N5O2/c1-7-25(22(4)33-21(3)18-20(2)30-33)28(35)32(6)24(19-23-12-9-8-10-13-23)15-16-29-27(34)26-14-11-17-31(26)5/h7-14,17-18,24H,1,15-16,19H2,2-6H3,(H,29,34)
InChIKeyVGMKXPIOVJCOLQ-UHFFFAOYSA-N
XLogP4.15
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide (CID 123541926) is N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide is C=CC(C(=O)N(C)C(CCNC(=O)c1cccn1C)Cc1ccccc1)=C(C)n1nc(C)cc1C.
What is the InChIKey of N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is VGMKXPIOVJCOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-7-25(22(4)33-21(3)18-20(2)30-33)28(35)32(6)24(19-23-12-9-8-10-13-23)15-16-29-27(34)26-14-11-17-31(26)5/h7-14,17-18,24H,1,15-16,19H2,2-6H3,(H,29,34).
What are the key properties of N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 123541926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).