(6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C26H29ClN4O2 — CID 92740926

IUPAC(6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCc1cc(Cl)ccc1N1C(=O)c2cc(C(C)(C)C)nn2C[C@@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C26H29ClN4O2/c1-17-13-19(27)11-12-20(17)31-23(32)21-14-22(25(2,3)4)29-30(21)16-26(31,5)24(33)28-15-18-9-7-6-8-10-18/h6-14H,15-16H2,1-5H3,(H,28,33)/t26-/m0/s1
InChIKeyKQFODFUUYQRPMZ-SANMLTNESA-N
MW465.00 g/mol
LogP4.88
Rot. Bonds4

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

(6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 92740926) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID92740926
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name(6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCc1cc(Cl)ccc1N1C(=O)c2cc(C(C)(C)C)nn2C[C@@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C26H29ClN4O2/c1-17-13-19(27)11-12-20(17)31-23(32)21-14-22(25(2,3)4)29-30(21)16-26(31,5)24(33)28-15-18-9-7-6-8-10-18/h6-14H,15-16H2,1-5H3,(H,28,33)/t26-/m0/s1
InChIKeyKQFODFUUYQRPMZ-SANMLTNESA-N
XLogP4.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-tert-butyl-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50757166
(6S)-N-benzyl-2-tert-butyl-5-(4-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740936
N-[(4-chlorophenyl)methyl]-2,6-dimethyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049629
(6S)-N-benzyl-5-(4-chlorophenyl)-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739052
(6R)-N-benzyl-2-tert-butyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740959
N-benzyl-5-(2,5-dimethylphenyl)-2-(furan-2-yl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049520
5-(5-chloro-2-methylphenyl)-6-methyl-N-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 53049275
(6S)-5-(5-chloro-2-methylphenyl)-6-methyl-N-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95062562
ethyl (6R)-5-(2,4-dimethylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92715496
ethyl 5-(2,4-dimethylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919558
2-tert-butyl-N-cyclohexyl-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50756568
(6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739319

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 92740926) is (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is Cc1cc(Cl)ccc1N1C(=O)c2cc(C(C)(C)C)nn2C[C@@]1(C)C(=O)NCc1ccccc1.
What is the InChIKey of (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is KQFODFUUYQRPMZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-17-13-19(27)11-12-20(17)31-23(32)21-14-22(25(2,3)4)29-30(21)16-26(31,5)24(33)28-15-18-9-7-6-8-10-18/h6-14H,15-16H2,1-5H3,(H,28,33)/t26-/m0/s1.
What are the key properties of (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
(6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 465.00 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-2-tert-butyl-5-(4-chloro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 92740926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).