tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C21H26N6O4 — CID 137251804

IUPACtert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1C(=O)n1ccnc1
InChIInChI=1S/C21H26N6O4/c1-13-17(19(29)26-10-7-22-12-26)18-23-16(28)11-15(27(18)24-13)14-5-8-25(9-6-14)20(30)31-21(2,3)4/h7,10-12,14H,5-6,8-9H2,1-4H3,(H,23,28)
InChIKeyRNPBVRDOCXZPMK-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137251804) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137251804
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Nametert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1C(=O)n1ccnc1
InChIInChI=1S/C21H26N6O4/c1-13-17(19(29)26-10-7-22-12-26)18-23-16(28)11-15(27(18)24-13)14-5-8-25(9-6-14)20(30)31-21(2,3)4/h7,10-12,14H,5-6,8-9H2,1-4H3,(H,23,28)
InChIKeyRNPBVRDOCXZPMK-UHFFFAOYSA-N
XLogP2.33
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10118930, Example 84
CID 137251821
4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137025653
tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025655
tert-butyl 4-[3-[[(3-methylimidazole-4-carbonyl)amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025843
tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025892
5-oxo-7-piperidin-4-yl-N-[(1-propylimidazol-2-yl)methyl]-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 137251820
tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
CID 137310623
2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 142201578
tert-butyl acetate;N-[2-(dimethylamino)-1-[(3Z,5Z)-octa-3,5,7-trien-2-yl]imidazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 143493711
tert-butyl 4-[3-[[2-(3-methylimidazol-4-yl)-2-oxoethyl]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 148052684
Tert-butyl 4-[4-(4-carbamoyl-3,5-dimethylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167435939
Ethyl 4-[(1-methylimidazol-2-yl)methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 4575816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137251804) is tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1C(=O)n1ccnc1.
What is the InChIKey of tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is RNPBVRDOCXZPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-13-17(19(29)26-10-7-22-12-26)18-23-16(28)11-15(27(18)24-13)14-5-8-25(9-6-14)20(30)31-21(2,3)4/h7,10-12,14H,5-6,8-9H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137251804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).