tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate

C16H25N3O3 — CID 90461227

IUPACtert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)n1nccc1C1=C(CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O3/c1-11(2)19-14(6-7-17-19)13-9-18(8-12(13)10-20)15(21)22-16(3,4)5/h6-7,11,20H,8-10H2,1-5H3
InChIKeyWVFCXFCEHBKAMW-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 90461227) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID90461227
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)n1nccc1C1=C(CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O3/c1-11(2)19-14(6-7-17-19)13-9-18(8-12(13)10-20)15(21)22-16(3,4)5/h6-7,11,20H,8-10H2,1-5H3
InChIKeyWVFCXFCEHBKAMW-UHFFFAOYSA-N
XLogP2.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate (CID 90461227) is tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate is CC(C)n1nccc1C1=C(CO)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is WVFCXFCEHBKAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)19-14(6-7-17-19)13-9-18(8-12(13)10-20)15(21)22-16(3,4)5/h6-7,11,20H,8-10H2,1-5H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-(2-propan-2-ylpyrazol-3-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 90461227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).