2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H20N4O3 — CID 115289055

IUPAC2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESC=C(C)CN(CC)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H20N4O3/c1-5-17(7-9(2)3)13(20)15-11(12(18)19)10-6-14-16(4)8-10/h6,8,11H,2,5,7H2,1,3-4H3,(H,15,20)(H,18,19)
InChIKeyYKHTVCOZVFLNDZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.15
Rot. Bonds6

About 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289055) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289055
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESC=C(C)CN(CC)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H20N4O3/c1-5-17(7-9(2)3)13(20)15-11(12(18)19)10-6-14-16(4)8-10/h6,8,11H,2,5,7H2,1,3-4H3,(H,15,20)(H,18,19)
InChIKeyYKHTVCOZVFLNDZ-UHFFFAOYSA-N
XLogP1.15
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289301
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112662681
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288096
2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289380
2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289357
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289216
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289055) is 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is C=C(C)CN(CC)C(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is YKHTVCOZVFLNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-17(7-9(2)3)13(20)15-11(12(18)19)10-6-14-16(4)8-10/h6,8,11H,2,5,7H2,1,3-4H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 280.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).