1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide

C25H36N6O2 — CID 166331786

IUPAC1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide
SMILESCCC(C)C(NC(=O)c1cc(C2CCCN2)nn1C)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C25H36N6O2/c1-4-17(2)23(25(33)27-18-9-7-10-19(15-18)31-13-5-6-14-31)28-24(32)22-16-21(29-30(22)3)20-11-8-12-26-20/h7,9-10,15-17,20,23,26H,4-6,8,11-14H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyZYFXGKHDDDVQGS-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.23
Rot. Bonds8

About 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide

1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide (PubChem CID 166331786) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide
PubChem CID166331786
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide
SMILESCCC(C)C(NC(=O)c1cc(C2CCCN2)nn1C)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C25H36N6O2/c1-4-17(2)23(25(33)27-18-9-7-10-19(15-18)31-13-5-6-14-31)28-24(32)22-16-21(29-30(22)3)20-11-8-12-26-20/h7,9-10,15-17,20,23,26H,4-6,8,11-14H2,1-3H3,(H,27,33)(H,28,32)
InChIKeyZYFXGKHDDDVQGS-UHFFFAOYSA-N
XLogP3.23
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide (CID 166331786) is 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide is CCC(C)C(NC(=O)c1cc(C2CCCN2)nn1C)C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide?
The InChIKey is ZYFXGKHDDDVQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-4-17(2)23(25(33)27-18-9-7-10-19(15-18)31-13-5-6-14-31)28-24(32)22-16-21(29-30(22)3)20-11-8-12-26-20/h7,9-10,15-17,20,23,26H,4-6,8,11-14H2,1-3H3,(H,27,33)(H,28,32).
What are the key properties of 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide?
1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]-3-pyrrolidin-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 166331786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).