N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C27H32N4O3 — CID 122657507

IUPACN-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCC(C)c1ccc2c(c1)-c1c(c(C(=O)N(CCNC(C)=O)Cc3ccccc3)nn1C)CO2
InChIInChI=1S/C27H32N4O3/c1-5-18(2)21-11-12-24-22(15-21)26-23(17-34-24)25(29-30(26)4)27(33)31(14-13-28-19(3)32)16-20-9-7-6-8-10-20/h6-12,15,18H,5,13-14,16-17H2,1-4H3,(H,28,32)
InChIKeyQYPXPQNPAVMDSX-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.27
Rot. Bonds8

About N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 122657507) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID122657507
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC NameN-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCC(C)c1ccc2c(c1)-c1c(c(C(=O)N(CCNC(C)=O)Cc3ccccc3)nn1C)CO2
InChIInChI=1S/C27H32N4O3/c1-5-18(2)21-11-12-24-22(15-21)26-23(17-34-24)25(29-30(26)4)27(33)31(14-13-28-19(3)32)16-20-9-7-6-8-10-20/h6-12,15,18H,5,13-14,16-17H2,1-4H3,(H,28,32)
InChIKeyQYPXPQNPAVMDSX-UHFFFAOYSA-N
XLogP4.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 122657507) is N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CCC(C)c1ccc2c(c1)-c1c(c(C(=O)N(CCNC(C)=O)Cc3ccccc3)nn1C)CO2.
What is the InChIKey of N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is QYPXPQNPAVMDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-5-18(2)21-11-12-24-22(15-21)26-23(17-34-24)25(29-30(26)4)27(33)31(14-13-28-19(3)32)16-20-9-7-6-8-10-20/h6-12,15,18H,5,13-14,16-17H2,1-4H3,(H,28,32).
What are the key properties of N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122657507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).