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

C12H16N6O3 — CID 115289250

IUPAC2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
SMILESCn1cc(CNC(=O)NC(C(=O)O)c2cnn(C)c2)cn1
InChIInChI=1S/C12H16N6O3/c1-17-6-8(4-14-17)3-13-12(21)16-10(11(19)20)9-5-15-18(2)7-9/h4-7,10H,3H2,1-2H3,(H,19,20)(H2,13,16,21)
InChIKeyXGFLREDANKPXHO-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.22
Rot. Bonds5

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

2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid (PubChem CID 115289250) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
PubChem CID115289250
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
SMILESCn1cc(CNC(=O)NC(C(=O)O)c2cnn(C)c2)cn1
InChIInChI=1S/C12H16N6O3/c1-17-6-8(4-14-17)3-13-12(21)16-10(11(19)20)9-5-15-18(2)7-9/h4-7,10H,3H2,1-2H3,(H,19,20)(H2,13,16,21)
InChIKeyXGFLREDANKPXHO-UHFFFAOYSA-N
XLogP-0.22
TPSA114.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]acetic acid
CID 82873758
2-(1-methylpyrazol-4-yl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
CID 115289382
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289069
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289236
(2S)-4-amino-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719403
2-[(4-ethylpiperidine-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288700
2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297367
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid (CID 115289250) is 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid is Cn1cc(CNC(=O)NC(C(=O)O)c2cnn(C)c2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid?
The InChIKey is XGFLREDANKPXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-17-6-8(4-14-17)3-13-12(21)16-10(11(19)20)9-5-15-18(2)7-9/h4-7,10H,3H2,1-2H3,(H,19,20)(H2,13,16,21).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid?
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid has a molecular weight of 292.30 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid is sourced from PubChem (CID 115289250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).