2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H13IN4O3 — CID 115289052

IUPAC2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)Nc2ccccc2I)C(=O)O)cn1
InChIInChI=1S/C13H13IN4O3/c1-18-7-8(6-15-18)11(12(19)20)17-13(21)16-10-5-3-2-4-9(10)14/h2-7,11H,1H3,(H,19,20)(H2,16,17,21)
InChIKeyQXNHUKAVJYQPKG-UHFFFAOYSA-N
MW400.18 g/mol
LogP1.97
Rot. Bonds4

About 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289052) has the molecular formula C13H13IN4O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289052
Molecular FormulaC13H13IN4O3
Molecular Weight400.18 g/mol
Exact Mass400.00
IUPAC Name2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)Nc2ccccc2I)C(=O)O)cn1
InChIInChI=1S/C13H13IN4O3/c1-18-7-8(6-15-18)11(12(19)20)17-13(21)16-10-5-3-2-4-9(10)14/h2-7,11H,1H3,(H,19,20)(H2,16,17,21)
InChIKeyQXNHUKAVJYQPKG-UHFFFAOYSA-N
XLogP1.97
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 51.97
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-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287967
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-(2-methoxyanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 54890874
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
1-(2,3-dichlorophenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147163
2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107642482
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289052) is 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)Nc2ccccc2I)C(=O)O)cn1.
What is the InChIKey of 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is QXNHUKAVJYQPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O3/c1-18-7-8(6-15-18)11(12(19)20)17-13(21)16-10-5-3-2-4-9(10)14/h2-7,11H,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 400.18 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodophenyl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).