N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C22H25N5O2 — CID 97119737

About N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide

N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 97119737) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 97119737
• Molecular Formula: C22H25N5O2
• Molecular Weight: 391.48 g/mol
• Exact Mass: 391.20
• IUPAC Name: N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide
• SMILES: CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2cnc[nH]c2=O)cc1
• InChI: InChI=1S/C22H25N5O2/c1-22(2,3)14-7-9-15(10-8-14)27-19-6-4-5-18(16(19)12-25-27)26-21(29)17-11-23-13-24-20(17)28/h7-13,18H,4-6H2,1-3H3,(H,26,29)(H,23,24,28)/t18-/m0/s1
• InChIKey: KHMZBZWVHZUMPQ-SFHVURJKSA-N
• XLogP: 3.06
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 97119737) is N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2cnc[nH]c2=O)cc1.

What is the InChIKey of N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide?

The InChIKey is KHMZBZWVHZUMPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-22(2,3)14-7-9-15(10-8-14)27-19-6-4-5-18(16(19)12-25-27)26-21(29)17-11-23-13-24-20(17)28/h7-13,18H,4-6H2,1-3H3,(H,26,29)(H,23,24,28)/t18-/m0/s1.

What are the key properties of N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide?

N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97119737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).