1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide

C21H25N3O3 — CID 52521177

IUPAC1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NC[C@H](O)COc2cccc3ccccc23)cn1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)24-13-16(11-23-24)20(26)22-12-17(25)14-27-19-10-6-8-15-7-4-5-9-18(15)19/h4-11,13,17,25H,12,14H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeySDWDJEKQCCRIJB-KRWDZBQOSA-N
MW367.45 g/mol
LogP2.96
Rot. Bonds6

About 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide

1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide (PubChem CID 52521177) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide
PubChem CID52521177
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NC[C@H](O)COc2cccc3ccccc23)cn1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)24-13-16(11-23-24)20(26)22-12-17(25)14-27-19-10-6-8-15-7-4-5-9-18(15)19/h4-11,13,17,25H,12,14H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeySDWDJEKQCCRIJB-KRWDZBQOSA-N
XLogP2.96
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide (CID 52521177) is 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NC[C@H](O)COc2cccc3ccccc23)cn1.
What is the InChIKey of 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide?
The InChIKey is SDWDJEKQCCRIJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)24-13-16(11-23-24)20(26)22-12-17(25)14-27-19-10-6-8-15-7-4-5-9-18(15)19/h4-11,13,17,25H,12,14H2,1-3H3,(H,22,26)/t17-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide is sourced from PubChem (CID 52521177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).