3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide

C24H30N6O3S — CID 134328552

IUPAC3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnn3c2CN(S(=O)(=O)C(C)(C)C)CC3)c1
InChIInChI=1S/C24H30N6O3S/c1-16-5-6-17(23(31)27-19-7-8-19)11-20(16)18-12-25-30(14-18)21-13-26-29-10-9-28(15-22(21)29)34(32,33)24(2,3)4/h5-6,11-14,19H,7-10,15H2,1-4H3,(H,27,31)
InChIKeyNQQMCTSOSLWWQM-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.88
Rot. Bonds5

About 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide

3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 134328552) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID134328552
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnn3c2CN(S(=O)(=O)C(C)(C)C)CC3)c1
InChIInChI=1S/C24H30N6O3S/c1-16-5-6-17(23(31)27-19-7-8-19)11-20(16)18-12-25-30(14-18)21-13-26-29-10-9-28(15-22(21)29)34(32,33)24(2,3)4/h5-6,11-14,19H,7-10,15H2,1-4H3,(H,27,31)
InChIKeyNQQMCTSOSLWWQM-UHFFFAOYSA-N
XLogP2.88
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
CID 25093327
4-[[[3-(1-methylpyrazol-3-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70654733
4-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937378
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393478
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(6-((2-(methylsulfonyl)acetamido)methyl)-2-phenylpyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393566
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
US10138222, Example 105
CID 134325382
6-(1-Methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
CID 44587272
3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]-N-propan-2-ylbenzamide
CID 53322314
2-(1-cyclopropylethyl)-7-methyl-5-(1H-pyrazolo[4,5-b]pyridin-6-yl)-3H-isoindol-1-one
CID 162649983
4-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937353
(7S)-N-[(1-ethylsulfonylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282410

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (CID 134328552) is 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnn3c2CN(S(=O)(=O)C(C)(C)C)CC3)c1.
What is the InChIKey of 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is NQQMCTSOSLWWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-16-5-6-17(23(31)27-19-7-8-19)11-20(16)18-12-25-30(14-18)21-13-26-29-10-9-28(15-22(21)29)34(32,33)24(2,3)4/h5-6,11-14,19H,7-10,15H2,1-4H3,(H,27,31).
What are the key properties of 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 482.61 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-tert-butylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 134328552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).