(6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C26H36N4O3 — CID 92738865

IUPAC(6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1cccc(N2C(=O)c3cc(C(C)(C)C)nn3C[C@@]2(C)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C26H36N4O3/c1-25(2,3)22-16-21-23(31)30(19-13-10-14-20(15-19)33-5)26(4,17-29(21)28-22)24(32)27-18-11-8-6-7-9-12-18/h10,13-16,18H,6-9,11-12,17H2,1-5H3,(H,27,32)/t26-/m0/s1
InChIKeyNRLJKBKIXMCJAB-SANMLTNESA-N
MW452.60 g/mol
LogP4.45
Rot. Bonds4

About (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

(6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 92738865) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID92738865
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCOc1cccc(N2C(=O)c3cc(C(C)(C)C)nn3C[C@@]2(C)C(=O)NC2CCCCCC2)c1
InChIInChI=1S/C26H36N4O3/c1-25(2,3)22-16-21-23(31)30(19-13-10-14-20(15-19)33-5)26(4,17-29(21)28-22)24(32)27-18-11-8-6-7-9-12-18/h10,13-16,18H,6-9,11-12,17H2,1-5H3,(H,27,32)/t26-/m0/s1
InChIKeyNRLJKBKIXMCJAB-SANMLTNESA-N
XLogP4.45
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-N-cyclooctyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 22522266
(6R)-2-tert-butyl-N-cyclohexyl-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92903562
N-cyclooctyl-2-cyclopropyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 22522344
(6R)-2-tert-butyl-N-cyclohexyl-5-(4-ethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738746
2-tert-butyl-N-cyclohexyl-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 22522226
(6R)-2-tert-butyl-N-cyclooctyl-5-(4-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95063305
2-tert-butyl-N-cyclohexyl-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50756568
methyl (6S)-5-(3-methoxyphenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744665
N-cyclohexyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-2-propan-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 71172126
methyl 6-(cycloheptylcarbamoyl)-5-(3-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279175
(3R)-N-cyclooctyl-7-methoxy-2-(3-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704403
(6R)-5-benzyl-2-tert-butyl-N-cyclohexyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738731

Frequently Asked Questions

What is the IUPAC name of (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 92738865) is (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is COc1cccc(N2C(=O)c3cc(C(C)(C)C)nn3C[C@@]2(C)C(=O)NC2CCCCCC2)c1.
What is the InChIKey of (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is NRLJKBKIXMCJAB-SANMLTNESA-N. The full InChI is InChI=1S/C26H36N4O3/c1-25(2,3)22-16-21-23(31)30(19-13-10-14-20(15-19)33-5)26(4,17-29(21)28-22)24(32)27-18-11-8-6-7-9-12-18/h10,13-16,18H,6-9,11-12,17H2,1-5H3,(H,27,32)/t26-/m0/s1.
What are the key properties of (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
(6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 92738865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).