2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C17H25F3N4O3 — CID 146644544

IUPAC2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCC(C)(C)OC(=O)N1Cc2c(C(=O)N[C@H](C)C(F)(F)F)cnn2C[C@@H]1C
InChIInChI=1S/C17H25F3N4O3/c1-6-16(4,5)27-15(26)23-9-13-12(7-21-24(13)8-10(23)2)14(25)22-11(3)17(18,19)20/h7,10-11H,6,8-9H2,1-5H3,(H,22,25)/t10-,11+/m0/s1
InChIKeyKTVNFTXUBFEJNH-WDEREUQCSA-N
MW390.41 g/mol
LogP3.09
Rot. Bonds4

About 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 146644544) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID146644544
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCCC(C)(C)OC(=O)N1Cc2c(C(=O)N[C@H](C)C(F)(F)F)cnn2C[C@@H]1C
InChIInChI=1S/C17H25F3N4O3/c1-6-16(4,5)27-15(26)23-9-13-12(7-21-24(13)8-10(23)2)14(25)22-11(3)17(18,19)20/h7,10-11H,6,8-9H2,1-5H3,(H,22,25)/t10-,11+/m0/s1
InChIKeyKTVNFTXUBFEJNH-WDEREUQCSA-N
XLogP3.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 146644544) is 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CCC(C)(C)OC(=O)N1Cc2c(C(=O)N[C@H](C)C(F)(F)F)cnn2C[C@@H]1C.
What is the InChIKey of 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KTVNFTXUBFEJNH-WDEREUQCSA-N. The full InChI is InChI=1S/C17H25F3N4O3/c1-6-16(4,5)27-15(26)23-9-13-12(7-21-24(13)8-10(23)2)14(25)22-11(3)17(18,19)20/h7,10-11H,6,8-9H2,1-5H3,(H,22,25)/t10-,11+/m0/s1.
What are the key properties of 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 146644544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).