N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide

C21H23F2N5O4S — CID 136636760

IUPACN-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide
SMILESCc1nc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccccc2S(=O)(=O)C(F)F)[nH]c(=O)c1C
InChIInChI=1S/C21H23F2N5O4S/c1-11-12(2)24-20(26-17(11)29)28-16(10-15(27-28)21(3,4)5)25-18(30)13-8-6-7-9-14(13)33(31,32)19(22)23/h6-10,19H,1-5H3,(H,25,30)(H,24,26,29)
InChIKeyMNMPMQPDJCJUAP-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.12
Rot. Bonds5

About N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide

N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide (PubChem CID 136636760) has the molecular formula C21H23F2N5O4S and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide
PubChem CID136636760
Molecular FormulaC21H23F2N5O4S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC NameN-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide
SMILESCc1nc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccccc2S(=O)(=O)C(F)F)[nH]c(=O)c1C
InChIInChI=1S/C21H23F2N5O4S/c1-11-12(2)24-20(26-17(11)29)28-16(10-15(27-28)21(3,4)5)25-18(30)13-8-6-7-9-14(13)33(31,32)19(22)23/h6-10,19H,1-5H3,(H,25,30)(H,24,26,29)
InChIKeyMNMPMQPDJCJUAP-UHFFFAOYSA-N
XLogP3.12
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 136636740
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-iodobenzamide
CID 136614970
2,5-dichloro-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 135551527
2,4-dichloro-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 135551526
N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 136636752
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]naphthalene-1-carboxamide
CID 142696740
2-(difluoromethylsulfonyl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]benzamide
CID 122356295
2,5-dichloro-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605188
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 56570632
4-(dimethylamino)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 136636702
N-[2-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-methylsulfanylbenzamide
CID 137436400
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]furan-2-carboxamide
CID 135955427

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide?
The IUPAC name of N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide (CID 136636760) is N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide is Cc1nc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccccc2S(=O)(=O)C(F)F)[nH]c(=O)c1C.
What is the InChIKey of N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide?
The InChIKey is MNMPMQPDJCJUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O4S/c1-11-12(2)24-20(26-17(11)29)28-16(10-15(27-28)21(3,4)5)25-18(30)13-8-6-7-9-14(13)33(31,32)19(22)23/h6-10,19H,1-5H3,(H,25,30)(H,24,26,29).
What are the key properties of N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide?
N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide has a molecular weight of 479.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide is sourced from PubChem (CID 136636760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).