2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H21N5O3 — CID 115289069

IUPAC2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCN(C)CCCNC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H21N5O3/c1-16(2)6-4-5-13-12(20)15-10(11(18)19)9-7-14-17(3)8-9/h7-8,10H,4-6H2,1-3H3,(H,18,19)(H2,13,15,20)
InChIKeyMKRNVDVOVGSOEL-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.20
Rot. Bonds7

About 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289069) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289069
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCN(C)CCCNC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H21N5O3/c1-16(2)6-4-5-13-12(20)15-10(11(18)19)9-7-14-17(3)8-9/h7-8,10H,4-6H2,1-3H3,(H,18,19)(H2,13,15,20)
InChIKeyMKRNVDVOVGSOEL-UHFFFAOYSA-N
XLogP-0.20
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202
2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289301
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289236
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151
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-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]acetic acid
CID 82873758
2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112662681
2-(1-methylpyrazol-4-yl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
CID 115289382
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289069) is 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is CN(C)CCCNC(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is MKRNVDVOVGSOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-16(2)6-4-5-13-12(20)15-10(11(18)19)9-7-14-17(3)8-9/h7-8,10H,4-6H2,1-3H3,(H,18,19)(H2,13,15,20).
What are the key properties of 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 283.33 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).