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

C26H28N4O3 — CID 122657467

IUPACN-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(C3CC3)cc1-2
InChIInChI=1S/C26H28N4O3/c1-17(31)27-12-13-30(15-18-6-4-3-5-7-18)26(32)24-22-16-33-23-11-10-20(19-8-9-19)14-21(23)25(22)29(2)28-24/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,27,31)
InChIKeyKLTWDTANPBFDIR-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.64
Rot. Bonds7

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

N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 122657467) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID122657467
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(C3CC3)cc1-2
InChIInChI=1S/C26H28N4O3/c1-17(31)27-12-13-30(15-18-6-4-3-5-7-18)26(32)24-22-16-33-23-11-10-20(19-8-9-19)14-21(23)25(22)29(2)28-24/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,27,31)
InChIKeyKLTWDTANPBFDIR-UHFFFAOYSA-N
XLogP3.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.64
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-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 122657467) is N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(C3CC3)cc1-2.
What is the InChIKey of N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is KLTWDTANPBFDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(31)27-12-13-30(15-18-6-4-3-5-7-18)26(32)24-22-16-33-23-11-10-20(19-8-9-19)14-21(23)25(22)29(2)28-24/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3,(H,27,31).
What are the key properties of N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.64, 7 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-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122657467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).