2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid

C12H20N4O3 — CID 114251142

IUPAC2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-4-9(11(17)18)7-13-12(19)14-10-5-6-16(15-10)8(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)(H2,13,14,15,19)
InChIKeyIFZMNXBYAVPVPM-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.70
Rot. Bonds6

About 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid

2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid (PubChem CID 114251142) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid
PubChem CID114251142
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-4-9(11(17)18)7-13-12(19)14-10-5-6-16(15-10)8(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)(H2,13,14,15,19)
InChIKeyIFZMNXBYAVPVPM-UHFFFAOYSA-N
XLogP1.70
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid (CID 114251142) is 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1ccn(C(C)C)n1)C(=O)O.
What is the InChIKey of 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid?
The InChIKey is IFZMNXBYAVPVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-9(11(17)18)7-13-12(19)14-10-5-6-16(15-10)8(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)(H2,13,14,15,19).
What are the key properties of 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid?
2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 114251142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).