N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide

C13H23N3O2 — CID 100906688

IUPACN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C13H23N3O2/c1-5-10(4)12(8-17)15-13(18)11-6-14-16(7-11)9(2)3/h6-7,9-10,12,17H,5,8H2,1-4H3,(H,15,18)/t10-,12+/m0/s1
InChIKeyBQNCGZPFHNRHGJ-CMPLNLGQSA-N
MW253.35 g/mol
LogP1.60
Rot. Bonds6

About N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 100906688) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID100906688
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C13H23N3O2/c1-5-10(4)12(8-17)15-13(18)11-6-14-16(7-11)9(2)3/h6-7,9-10,12,17H,5,8H2,1-4H3,(H,15,18)/t10-,12+/m0/s1
InChIKeyBQNCGZPFHNRHGJ-CMPLNLGQSA-N
XLogP1.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide (CID 100906688) is N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide is CC[C@H](C)[C@@H](CO)NC(=O)c1cnn(C(C)C)c1.
What is the InChIKey of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is BQNCGZPFHNRHGJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-10(4)12(8-17)15-13(18)11-6-14-16(7-11)9(2)3/h6-7,9-10,12,17H,5,8H2,1-4H3,(H,15,18)/t10-,12+/m0/s1.
What are the key properties of N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide?
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 100906688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).