tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

C14H18ClN3O3 — CID 118540163

IUPACtert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCO[C@@H](C)c1c(C(=O)OC(C)(C)C)cnc2cc(Cl)nn12
InChIInChI=1S/C14H18ClN3O3/c1-8(20-5)12-9(13(19)21-14(2,3)4)7-16-11-6-10(15)17-18(11)12/h6-8H,1-5H3/t8-/m0/s1
InChIKeyRVNLSPXSALSSOP-QMMMGPOBSA-N
MW311.77 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 118540163) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID118540163
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Nametert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCO[C@@H](C)c1c(C(=O)OC(C)(C)C)cnc2cc(Cl)nn12
InChIInChI=1S/C14H18ClN3O3/c1-8(20-5)12-9(13(19)21-14(2,3)4)7-16-11-6-10(15)17-18(11)12/h6-8H,1-5H3/t8-/m0/s1
InChIKeyRVNLSPXSALSSOP-QMMMGPOBSA-N
XLogP3.05
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 118540163) is tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate is CO[C@@H](C)c1c(C(=O)OC(C)(C)C)cnc2cc(Cl)nn12.
What is the InChIKey of tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RVNLSPXSALSSOP-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-8(20-5)12-9(13(19)21-14(2,3)4)7-16-11-6-10(15)17-18(11)12/h6-8H,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 311.77 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 118540163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).