4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide

C13H13IN4O3 — CID 56571459

IUPAC4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)COc1ccc(I)cc1
InChIInChI=1S/C13H13IN4O3/c1-7-11(12(13(15)20)18-17-7)16-10(19)6-21-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H2,15,20)(H,16,19)(H,17,18)
InChIKeyHVZVWCQPSHOVLH-UHFFFAOYSA-N
MW400.18 g/mol
LogP1.44
Rot. Bonds5

About 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide

4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 56571459) has the molecular formula C13H13IN4O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID56571459
Molecular FormulaC13H13IN4O3
Molecular Weight400.18 g/mol
Exact Mass400.00
IUPAC Name4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)COc1ccc(I)cc1
InChIInChI=1S/C13H13IN4O3/c1-7-11(12(13(15)20)18-17-7)16-10(19)6-21-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H2,15,20)(H,16,19)(H,17,18)
InChIKeyHVZVWCQPSHOVLH-UHFFFAOYSA-N
XLogP1.44
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 55124971
2-(4-chlorophenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 5305539
2-(4-acetylphenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 78767751
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 43397481
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-iodophenoxy)acetamide
CID 55976047
N-(2-chloro-4,6-dimethylphenyl)-2-(4-iodophenoxy)acetamide
CID 24607292
2-(4-iodophenoxy)-N-(3-methyl-2-pyridinyl)acetamide
CID 47110693
2-(4-aminophenoxy)-N-(4,5-dimethyl-1H-pyrazol-3-yl)acetamide
CID 104616438
N-(4-amino-2-methylphenyl)-2-(4-iodophenoxy)acetamide
CID 43144731
4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]benzamide
CID 7931575
4-[[2-(4-iodophenoxy)acetyl]amino]-N-methylbenzamide
CID 9076385
2-[4-[[2-(4-iodophenoxy)acetyl]amino]phenoxy]acetic acid
CID 1288987

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide (CID 56571459) is 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(N)=O)c1NC(=O)COc1ccc(I)cc1.
What is the InChIKey of 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is HVZVWCQPSHOVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O3/c1-7-11(12(13(15)20)18-17-7)16-10(19)6-21-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H2,15,20)(H,16,19)(H,17,18).
What are the key properties of 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 400.18 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-iodophenoxy)acetyl]amino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56571459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).