3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid

C9H13N3O3 — CID 64777796

IUPAC3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid
SMILESCNC(=O)c1ccn(C(C)CC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-6(5-8(13)14)12-4-3-7(11-12)9(15)10-2/h3-4,6H,5H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyBFJWXRLPCCBLCU-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.28
Rot. Bonds4

About 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid

3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid (PubChem CID 64777796) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid
PubChem CID64777796
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid
SMILESCNC(=O)c1ccn(C(C)CC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-6(5-8(13)14)12-4-3-7(11-12)9(15)10-2/h3-4,6H,5H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyBFJWXRLPCCBLCU-UHFFFAOYSA-N
XLogP0.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid (CID 64777796) is 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid is CNC(=O)c1ccn(C(C)CC(=O)O)n1.
What is the InChIKey of 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid?
The InChIKey is BFJWXRLPCCBLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(5-8(13)14)12-4-3-7(11-12)9(15)10-2/h3-4,6H,5H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid?
3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 64777796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).