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

C20H24N6O4 — CID 137025892

IUPACtert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)cnn23)CC1
InChIInChI=1S/C20H24N6O4/c1-20(2,3)30-19(29)24-7-4-13(5-8-24)15-10-16(27)23-17-14(11-22-26(15)17)18(28)25-9-6-21-12-25/h6,9-13H,4-5,7-8H2,1-3H3,(H,23,27)
InChIKeyHUWLJYHBGZUJKF-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.02
Rot. Bonds2

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

tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025892) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137025892
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Nametert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)cnn23)CC1
InChIInChI=1S/C20H24N6O4/c1-20(2,3)30-19(29)24-7-4-13(5-8-24)15-10-16(27)23-17-14(11-22-26(15)17)18(28)25-9-6-21-12-25/h6,9-13H,4-5,7-8H2,1-3H3,(H,23,27)
InChIKeyHUWLJYHBGZUJKF-UHFFFAOYSA-N
XLogP2.02
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10118930, Example 84
CID 137251821
6-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 164631058
tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018217
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-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026106
1-methyl-6-[4-(3-methylimidazol-4-yl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136247089
tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018220
tert-butyl 4-[3-[(2S)-2-methylpyrrolidine-1-carbonyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018261
tert-butyl 4-[5-oxo-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018570
tert-butyl 4-[3-[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025712
tert-butyl 4-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025749

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025892) is tert-butyl 4-[3-(imidazole-1-carbonyl)-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)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)n4ccnc4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is HUWLJYHBGZUJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-20(2,3)30-19(29)24-7-4-13(5-8-24)15-10-16(27)23-17-14(11-22-26(15)17)18(28)25-9-6-21-12-25/h6,9-13H,4-5,7-8H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(imidazole-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 2.02, 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)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).