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

C23H23ClN4O3 — CID 122657530

IUPACN-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2
InChIInChI=1S/C23H23ClN4O3/c1-15(29)25-10-11-28(13-16-6-4-3-5-7-16)23(30)21-19-14-31-20-9-8-17(24)12-18(20)22(19)27(2)26-21/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,29)
InChIKeyCBMHPXMRCSOEGI-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.41
Rot. Bonds6

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

N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 122657530) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID122657530
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC NameN-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2
InChIInChI=1S/C23H23ClN4O3/c1-15(29)25-10-11-28(13-16-6-4-3-5-7-16)23(30)21-19-14-31-20-9-8-17(24)12-18(20)22(19)27(2)26-21/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,29)
InChIKeyCBMHPXMRCSOEGI-UHFFFAOYSA-N
XLogP3.41
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 122657530) is N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2.
What is the InChIKey of N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is CBMHPXMRCSOEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-15(29)25-10-11-28(13-16-6-4-3-5-7-16)23(30)21-19-14-31-20-9-8-17(24)12-18(20)22(19)27(2)26-21/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 3.41, 6 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-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122657530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).