2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid

C9H13N3O3 — CID 103002906

IUPAC2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid
SMILESCn1cc(CCC(NC=O)C(=O)O)cn1
InChIInChI=1S/C9H13N3O3/c1-12-5-7(4-11-12)2-3-8(9(14)15)10-6-13/h4-6,8H,2-3H2,1H3,(H,10,13)(H,14,15)
InChIKeyPOQQAECMFRANAK-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.45
Rot. Bonds6

About 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid

2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid (PubChem CID 103002906) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid
PubChem CID103002906
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid
SMILESCn1cc(CCC(NC=O)C(=O)O)cn1
InChIInChI=1S/C9H13N3O3/c1-12-5-7(4-11-12)2-3-8(9(14)15)10-6-13/h4-6,8H,2-3H2,1H3,(H,10,13)(H,14,15)
InChIKeyPOQQAECMFRANAK-UHFFFAOYSA-N
XLogP-0.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
2-hydroxy-4-(1-methylpyrazol-4-yl)butanal
CID 103006402
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654
2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]propanoic acid
CID 61350630
N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 62125869
ethyl 2-amino-4-(1-methylpyrazol-4-yl)butanoate
CID 103002910
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
CID 107774880
4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]pentanoate
CID 83040611
(2S)-2-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]hexanamide
CID 103831501
2-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]hexanamide
CID 80682285

Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid?
The IUPAC name of 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid (CID 103002906) is 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid is Cn1cc(CCC(NC=O)C(=O)O)cn1.
What is the InChIKey of 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid?
The InChIKey is POQQAECMFRANAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-12-5-7(4-11-12)2-3-8(9(14)15)10-6-13/h4-6,8H,2-3H2,1H3,(H,10,13)(H,14,15).
What are the key properties of 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid?
2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 103002906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).