2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid

C13H15N5O3 — CID 115287968

IUPAC2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESCn1cc(C(NC(=O)/C=C/c2ccnn2C)C(=O)O)cn1
InChIInChI=1S/C13H15N5O3/c1-17-8-9(7-15-17)12(13(20)21)16-11(19)4-3-10-5-6-14-18(10)2/h3-8,12H,1-2H3,(H,16,19)(H,20,21)/b4-3+
InChIKeyQXHMMVBDVZLWPQ-ONEGZZNKSA-N
MW289.30 g/mol
LogP0.11
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid

2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 115287968) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
PubChem CID115287968
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESCn1cc(C(NC(=O)/C=C/c2ccnn2C)C(=O)O)cn1
InChIInChI=1S/C13H15N5O3/c1-17-8-9(7-15-17)12(13(20)21)16-11(19)4-3-10-5-6-14-18(10)2/h3-8,12H,1-2H3,(H,16,19)(H,20,21)/b4-3+
InChIKeyQXHMMVBDVZLWPQ-ONEGZZNKSA-N
XLogP0.11
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
CID 103804665
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288197
(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 114004706
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79252809
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-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
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-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid (CID 115287968) is 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid is Cn1cc(C(NC(=O)/C=C/c2ccnn2C)C(=O)O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is QXHMMVBDVZLWPQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-17-8-9(7-15-17)12(13(20)21)16-11(19)4-3-10-5-6-14-18(10)2/h3-8,12H,1-2H3,(H,16,19)(H,20,21)/b4-3+.
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 289.30 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 115287968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).