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

C23H23IN4O3 — CID 122657534

IUPACN-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(I)cc1-2
InChIInChI=1S/C23H23IN4O3/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)
InChIKeyCDHOHVGLWSAVQU-UHFFFAOYSA-N
MW530.37 g/mol
LogP3.36
Rot. Bonds6

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

N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 122657534) has the molecular formula C23H23IN4O3 and a molecular weight of 530.37 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID122657534
Molecular FormulaC23H23IN4O3
Molecular Weight530.37 g/mol
Exact Mass530.08
IUPAC NameN-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(I)cc1-2
InChIInChI=1S/C23H23IN4O3/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)
InChIKeyCDHOHVGLWSAVQU-UHFFFAOYSA-N
XLogP3.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-9H-xanthene-9-carboxamide
CID 1223828
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CID 9867783
Methyl 2-{1-methyl-1H,4H-chromeno[4,3-C]pyrazole-3-amido}benzoate
CID 16017038
Ethyl 4-{1-methyl-1H,4H-chromeno[4,3-C]pyrazole-3-amido}benzoate
CID 16017052
(2,4-Dihydrochromeno[4,3-c]pyrazol-3-yl)(pyrrolidin-1-yl)methanone
CID 16654607
4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid
CID 118063558
4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
CID 118063583
BTK inhibitor 17
CID 118649285
N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657467
N-(2-acetamidoethyl)-N-benzyl-8-ethenyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657470
N-(2-acetamidoethyl)-8-bromo-N-[(4-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657481
N-(2-acetamidoethyl)-N-benzyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657485

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 122657534) is N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(I)cc1-2.
What is the InChIKey of N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is CDHOHVGLWSAVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN4O3/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-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 530.37 g/mol, XLogP of 3.36, 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-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122657534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).