2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H23N5O3 — CID 115289202

IUPAC2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(CCN(C)C)NC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H23N5O3/c1-9(5-6-17(2)3)15-13(21)16-11(12(19)20)10-7-14-18(4)8-10/h7-9,11H,5-6H2,1-4H3,(H,19,20)(H2,15,16,21)
InChIKeyUMNAYFJGYAUALN-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.19
Rot. Bonds7

About 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289202) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289202
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(CCN(C)C)NC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C13H23N5O3/c1-9(5-6-17(2)3)15-13(21)16-11(12(19)20)10-7-14-18(4)8-10/h7-9,11H,5-6H2,1-4H3,(H,19,20)(H2,15,16,21)
InChIKeyUMNAYFJGYAUALN-UHFFFAOYSA-N
XLogP0.19
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289069
2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289301
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289346
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289380
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289282
2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112662681

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289202) is 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is CC(CCN(C)C)NC(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is UMNAYFJGYAUALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-9(5-6-17(2)3)15-13(21)16-11(12(19)20)10-7-14-18(4)8-10/h7-9,11H,5-6H2,1-4H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 297.36 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).