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

C17H23N5O4 — CID 137018200

IUPACtert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(N)=O)cnn23)CC1
InChIInChI=1S/C17H23N5O4/c1-17(2,3)26-16(25)21-6-4-10(5-7-21)12-8-13(23)20-15-11(14(18)24)9-19-22(12)15/h8-10H,4-7H2,1-3H3,(H2,18,24)(H,20,23)
InChIKeyJRZSRMCNQFDOGX-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.24
Rot. Bonds2

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

tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate (PubChem CID 137018200) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
PubChem CID137018200
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nametert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(N)=O)cnn23)CC1
InChIInChI=1S/C17H23N5O4/c1-17(2,3)26-16(25)21-6-4-10(5-7-21)12-8-13(23)20-15-11(14(18)24)9-19-22(12)15/h8-10H,4-7H2,1-3H3,(H2,18,24)(H,20,23)
InChIKeyJRZSRMCNQFDOGX-UHFFFAOYSA-N
XLogP1.24
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate (CID 137018200) is tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-carbamoyl-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(N)=O)cnn23)CC1.
What is the InChIKey of tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The InChIKey is JRZSRMCNQFDOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-17(2,3)26-16(25)21-6-4-10(5-7-21)12-8-13(23)20-15-11(14(18)24)9-19-22(12)15/h8-10H,4-7H2,1-3H3,(H2,18,24)(H,20,23).
What are the key properties of tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-carbamoyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 137018200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).