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

C24H25ClN4O3 — CID 155534516

IUPACN-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2)C(C)c1ccccc1
InChIInChI=1S/C24H25ClN4O3/c1-15(17-7-5-4-6-8-17)29(12-11-26-16(2)30)24(31)22-20-14-32-21-10-9-18(25)13-19(21)23(20)28(3)27-22/h4-10,13,15H,11-12,14H2,1-3H3,(H,26,30)
InChIKeyITYKUKROJSDLOX-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.97
Rot. Bonds6

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

N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 155534516) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID155534516
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC NameN-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2)C(C)c1ccccc1
InChIInChI=1S/C24H25ClN4O3/c1-15(17-7-5-4-6-8-17)29(12-11-26-16(2)30)24(31)22-20-14-32-21-10-9-18(25)13-19(21)23(20)28(3)27-22/h4-10,13,15H,11-12,14H2,1-3H3,(H,26,30)
InChIKeyITYKUKROJSDLOX-UHFFFAOYSA-N
XLogP3.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 25005499
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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 155534516) is N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CC(=O)NCCN(C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2)C(C)c1ccccc1.
What is the InChIKey of N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is ITYKUKROJSDLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-15(17-7-5-4-6-8-17)29(12-11-26-16(2)30)24(31)22-20-14-32-21-10-9-18(25)13-19(21)23(20)28(3)27-22/h4-10,13,15H,11-12,14H2,1-3H3,(H,26,30).
What are the key properties of N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-8-chloro-1-methyl-N-(1-phenylethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 155534516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).