[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone

C19H25F3N6O — CID 139001776

IUPAC[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)nc(N2CCN(C(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)CC2)n1
InChIInChI=1S/C19H25F3N6O/c1-12-10-13(2)25-17(24-12)27-8-6-26(7-9-27)16(29)14-11-23-28(18(3,4)5)15(14)19(20,21)22/h10-11H,6-9H2,1-5H3
InChIKeyKHPBGSQRSSQOCN-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.03
Rot. Bonds2

About [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone

[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 139001776) has the molecular formula C19H25F3N6O and a molecular weight of 410.44 g/mol. Its IUPAC name is [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID139001776
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Name[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(C)nc(N2CCN(C(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)CC2)n1
InChIInChI=1S/C19H25F3N6O/c1-12-10-13(2)25-17(24-12)27-8-6-26(7-9-27)16(29)14-11-23-28(18(3,4)5)15(14)19(20,21)22/h10-11H,6-9H2,1-5H3
InChIKeyKHPBGSQRSSQOCN-UHFFFAOYSA-N
XLogP3.03
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl](piperidin-1-yl)methanone
CID 1093978
(1,5-dimethyl-1H-pyrazol-3-yl)[4-(2-pyrimidinyl)piperazino]methanone
CID 2738510
1-{[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-4-piperidinecarboxamide
CID 969761
5-Cyclopropyl-7-(difluoromethyl)-3-[(4-methyl-1-piperazinyl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 2980648
(1-Tert-butyl-5-ethylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 45830602
(1-Methyl-5-propylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53514187
(4-Methylpyrimidin-5-yl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53561207
4-{4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine
CID 70761284
[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 72143591
2-(dimethylamino)-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-5-pyrimidinecarboxamide
CID 72838440
1-[[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 95829334
1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-N,N-dimethylpyrazole-4-carboxamide
CID 95829336

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 139001776) is [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cc(C)nc(N2CCN(C(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)CC2)n1.
What is the InChIKey of [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is KHPBGSQRSSQOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O/c1-12-10-13(2)25-17(24-12)27-8-6-26(7-9-27)16(29)14-11-23-28(18(3,4)5)15(14)19(20,21)22/h10-11H,6-9H2,1-5H3.
What are the key properties of [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone?
[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 410.44 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 139001776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).