tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate

C19H27N3O3 — CID 123769874

IUPACtert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate
SMILESCc1nn(Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c1CCO
InChIInChI=1S/C19H27N3O3/c1-13-17(10-11-23)14(2)22(21-13)12-15-6-8-16(9-7-15)20-18(24)25-19(3,4)5/h6-9,23H,10-12H2,1-5H3,(H,20,24)
InChIKeyMZGZJKUZPDUGIY-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate

tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate (PubChem CID 123769874) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate
PubChem CID123769874
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate
SMILESCc1nn(Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c1CCO
InChIInChI=1S/C19H27N3O3/c1-13-17(10-11-23)14(2)22(21-13)12-15-6-8-16(9-7-15)20-18(24)25-19(3,4)5/h6-9,23H,10-12H2,1-5H3,(H,20,24)
InChIKeyMZGZJKUZPDUGIY-UHFFFAOYSA-N
XLogP3.43
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate (CID 123769874) is tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate is Cc1nn(Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(C)c1CCO.
What is the InChIKey of tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate?
The InChIKey is MZGZJKUZPDUGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-17(10-11-23)14(2)22(21-13)12-15-6-8-16(9-7-15)20-18(24)25-19(3,4)5/h6-9,23H,10-12H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate?
tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 123769874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).