2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid

C10H14N4O5 — CID 82874207

IUPAC2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid
SMILESCn1ccc(CNC(=O)NC(CC(=O)O)C(=O)O)n1
InChIInChI=1S/C10H14N4O5/c1-14-3-2-6(13-14)5-11-10(19)12-7(9(17)18)4-8(15)16/h2-3,7H,4-5H2,1H3,(H,15,16)(H,17,18)(H2,11,12,19)
InChIKeyQGNCMUXODRYQBF-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.85
Rot. Bonds6

About 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid

2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid (PubChem CID 82874207) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid
PubChem CID82874207
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid
SMILESCn1ccc(CNC(=O)NC(CC(=O)O)C(=O)O)n1
InChIInChI=1S/C10H14N4O5/c1-14-3-2-6(13-14)5-11-10(19)12-7(9(17)18)4-8(15)16/h2-3,7H,4-5H2,1H3,(H,15,16)(H,17,18)(H2,11,12,19)
InChIKeyQGNCMUXODRYQBF-UHFFFAOYSA-N
XLogP-0.85
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 106106046
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077
4-methoxy-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 82873698
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid
CID 106105888
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]acetic acid
CID 82873758
(2S)-2-hydroxy-4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114007684
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
CID 114898886
4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 82873391
2-chloro-N-[(1-methylpyrazol-3-yl)methylcarbamoyl]propanamide
CID 82873706
(2S)-2-(pyridazin-3-ylmethylcarbamoylamino)butanedioic acid
CID 106897236
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106106029

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid (CID 82874207) is 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid is Cn1ccc(CNC(=O)NC(CC(=O)O)C(=O)O)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid?
The InChIKey is QGNCMUXODRYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-14-3-2-6(13-14)5-11-10(19)12-7(9(17)18)4-8(15)16/h2-3,7H,4-5H2,1H3,(H,15,16)(H,17,18)(H2,11,12,19).
What are the key properties of 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid?
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid has a molecular weight of 270.25 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid is sourced from PubChem (CID 82874207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).