tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate

C18H25N3O3 — CID 66703609

IUPACtert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)Cn1cccn1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-15(12-14-8-5-4-6-9-14)16(22)13-21-11-7-10-19-21/h4-11,15-16,22H,12-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
InChIKeyFCDUQSNQSLRKNP-HZPDHXFCSA-N
MW331.42 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate (PubChem CID 66703609) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate
PubChem CID66703609
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)Cn1cccn1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-15(12-14-8-5-4-6-9-14)16(22)13-21-11-7-10-19-21/h4-11,15-16,22H,12-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
InChIKeyFCDUQSNQSLRKNP-HZPDHXFCSA-N
XLogP2.38
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate (CID 66703609) is tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)Cn1cccn1.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate?
The InChIKey is FCDUQSNQSLRKNP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-15(12-14-8-5-4-6-9-14)16(22)13-21-11-7-10-19-21/h4-11,15-16,22H,12-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-hydroxy-1-phenyl-4-pyrazol-1-ylbutan-2-yl]carbamate is sourced from PubChem (CID 66703609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).