1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide

C22H31N5O2 — CID 71166526

IUPAC1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)N[C@H]2CCC3CC4C[C@@](O)(C3)CC42)c1-n1cccn1
InChIInChI=1S/C22H31N5O2/c1-21(2,3)27-20(26-8-4-7-23-26)17(13-24-27)19(28)25-18-6-5-14-9-15-11-22(29,10-14)12-16(15)18/h4,7-8,13-16,18,29H,5-6,9-12H2,1-3H3,(H,25,28)/t14?,15?,16?,18-,22-/m0/s1
InChIKeyJJPZRKJFBPDFFX-USWQKAHXSA-N
MW397.52 g/mol
LogP2.88
Rot. Bonds3

About 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide

1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide (PubChem CID 71166526) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
PubChem CID71166526
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)N[C@H]2CCC3CC4C[C@@](O)(C3)CC42)c1-n1cccn1
InChIInChI=1S/C22H31N5O2/c1-21(2,3)27-20(26-8-4-7-23-26)17(13-24-27)19(28)25-18-6-5-14-9-15-11-22(29,10-14)12-16(15)18/h4,7-8,13-16,18,29H,5-6,9-12H2,1-3H3,(H,25,28)/t14?,15?,16?,18-,22-/m0/s1
InChIKeyJJPZRKJFBPDFFX-USWQKAHXSA-N
XLogP2.88
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide (CID 71166526) is 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide is CC(C)(C)n1ncc(C(=O)N[C@H]2CCC3CC4C[C@@](O)(C3)CC42)c1-n1cccn1.
What is the InChIKey of 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The InChIKey is JJPZRKJFBPDFFX-USWQKAHXSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-21(2,3)27-20(26-8-4-7-23-26)17(13-24-27)19(28)25-18-6-5-14-9-15-11-22(29,10-14)12-16(15)18/h4,7-8,13-16,18,29H,5-6,9-12H2,1-3H3,(H,25,28)/t14?,15?,16?,18-,22-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 71166526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).