2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

C19H28FN3O3 — CID 129137339

IUPAC2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCO[C@@H](C)c1c(C(=O)OC(C)(C)CCC(C)(C)C)cnc2cc(F)nn12
InChIInChI=1S/C19H28FN3O3/c1-12(25-7)16-13(11-21-15-10-14(20)22-23(15)16)17(24)26-19(5,6)9-8-18(2,3)4/h10-12H,8-9H2,1-7H3/t12-/m0/s1
InChIKeyBIOVLHDXFVQVOQ-LBPRGKRZSA-N
MW365.45 g/mol
LogP4.34
Rot. Bonds6

About 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 129137339) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID129137339
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCO[C@@H](C)c1c(C(=O)OC(C)(C)CCC(C)(C)C)cnc2cc(F)nn12
InChIInChI=1S/C19H28FN3O3/c1-12(25-7)16-13(11-21-15-10-14(20)22-23(15)16)17(24)26-19(5,6)9-8-18(2,3)4/h10-12H,8-9H2,1-7H3/t12-/m0/s1
InChIKeyBIOVLHDXFVQVOQ-LBPRGKRZSA-N
XLogP4.34
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 129137339) is 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate is CO[C@@H](C)c1c(C(=O)OC(C)(C)CCC(C)(C)C)cnc2cc(F)nn12.
What is the InChIKey of 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is BIOVLHDXFVQVOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-12(25-7)16-13(11-21-15-10-14(20)22-23(15)16)17(24)26-19(5,6)9-8-18(2,3)4/h10-12H,8-9H2,1-7H3/t12-/m0/s1.
What are the key properties of 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylhexan-2-yl 2-fluoro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129137339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).