tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C19H29F2N5O3 — CID 148537204

IUPACtert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(CNCC(F)F)CC1
InChIInChI=1S/C19H29F2N5O3/c1-18(2,3)29-17(28)25-7-8-26-14(11-25)13(9-23-26)16(27)24(4)19(5-6-19)12-22-10-15(20)21/h9,15,22H,5-8,10-12H2,1-4H3
InChIKeyMRLORXZZZLEMSO-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.09
Rot. Bonds6

About tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 148537204) has the molecular formula C19H29F2N5O3 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID148537204
Molecular FormulaC19H29F2N5O3
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Nametert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(CNCC(F)F)CC1
InChIInChI=1S/C19H29F2N5O3/c1-18(2,3)29-17(28)25-7-8-26-14(11-25)13(9-23-26)16(27)24(4)19(5-6-19)12-22-10-15(20)21/h9,15,22H,5-8,10-12H2,1-4H3
InChIKeyMRLORXZZZLEMSO-UHFFFAOYSA-N
XLogP2.09
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 148537204) is tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CN(C(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2)C1(CNCC(F)F)CC1.
What is the InChIKey of tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is MRLORXZZZLEMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O3/c1-18(2,3)29-17(28)25-7-8-26-14(11-25)13(9-23-26)16(27)24(4)19(5-6-19)12-22-10-15(20)21/h9,15,22H,5-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[(2,2-difluoroethylamino)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 148537204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).