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

C13H21N3O4 — CID 162677574

IUPAC1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCn1cc(C(=O)O)cn1
InChIInChI=1S/C13H21N3O4/c1-13(2,3)20-12(19)14-6-4-5-7-16-9-10(8-15-16)11(17)18/h8-9H,4-7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyHHCHUBUPMPFBJE-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.89
Rot. Bonds6

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

1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid (PubChem CID 162677574) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
PubChem CID162677574
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCn1cc(C(=O)O)cn1
InChIInChI=1S/C13H21N3O4/c1-13(2,3)20-12(19)14-6-4-5-7-16-9-10(8-15-16)11(17)18/h8-9H,4-7H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyHHCHUBUPMPFBJE-UHFFFAOYSA-N
XLogP1.89
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.89
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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Related Compounds

CID 154687839
CID 154687839
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate
CID 114517811
ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate
CID 138693888
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-[4-(4-quinoxalin-2-ylpyrazol-1-yl)butyl]carbamate
CID 170778380
1-[3-[3-(4-methylpyrazol-1-yl)propylamino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483106
5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]thiophene-3-carboxylic acid
CID 170456846
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]ethyl]carbamate
CID 115735732

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid (CID 162677574) is 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCCCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid?
The InChIKey is HHCHUBUPMPFBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(2,3)20-12(19)14-6-4-5-7-16-9-10(8-15-16)11(17)18/h8-9H,4-7H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid?
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 162677574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).