1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid

C12H19N3O4 — CID 134499633

IUPAC1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCn1cc(C(=O)O)cn1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)13-5-4-6-15-8-9(7-14-15)10(16)17/h7-8H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyPWIPKYJYLIPFKE-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.50
Rot. Bonds5

About 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid (PubChem CID 134499633) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid
PubChem CID134499633
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCn1cc(C(=O)O)cn1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)13-5-4-6-15-8-9(7-14-15)10(16)17/h7-8H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyPWIPKYJYLIPFKE-UHFFFAOYSA-N
XLogP1.50
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid (CID 134499633) is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid?
The InChIKey is PWIPKYJYLIPFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)13-5-4-6-15-8-9(7-14-15)10(16)17/h7-8H,4-6H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid?
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 134499633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).