2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H21N5O3 — CID 115289072

IUPAC2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCN1CCN(C(=O)NC(C(=O)O)c2cnn(C)c2)CC1
InChIInChI=1S/C13H21N5O3/c1-3-17-4-6-18(7-5-17)13(21)15-11(12(19)20)10-8-14-16(2)9-10/h8-9,11H,3-7H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyXMWLTGJUDYDOQQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.11
Rot. Bonds4

About 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289072) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289072
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCN1CCN(C(=O)NC(C(=O)O)c2cnn(C)c2)CC1
InChIInChI=1S/C13H21N5O3/c1-3-17-4-6-18(7-5-17)13(21)15-11(12(19)20)10-8-14-16(2)9-10/h8-9,11H,3-7H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyXMWLTGJUDYDOQQ-UHFFFAOYSA-N
XLogP-0.11
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289027
2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289155
2-[(2-ethylmorpholine-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289122
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289282
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289133
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
N-[1-(1-benzylpyrazol-4-yl)ethyl]-4-ethylpiperazine-1-carboxamide
CID 75390241
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289072) is 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is CCN1CCN(C(=O)NC(C(=O)O)c2cnn(C)c2)CC1.
What is the InChIKey of 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is XMWLTGJUDYDOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-3-17-4-6-18(7-5-17)13(21)15-11(12(19)20)10-8-14-16(2)9-10/h8-9,11H,3-7H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 295.34 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).