tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C17H19ClN6O2 — CID 118139129

IUPACtert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(-c3cc4c(Cl)ncnc4[nH]3)c2C1
InChIInChI=1S/C17H19ClN6O2/c1-17(2,3)26-16(25)23-4-5-24-13(8-23)11(7-21-24)12-6-10-14(18)19-9-20-15(10)22-12/h6-7,9H,4-5,8H2,1-3H3,(H,19,20,22)
InChIKeyVIHWLRFVTLGVLM-UHFFFAOYSA-N
MW374.83 g/mol
LogP3.23
Rot. Bonds1

About tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118139129) has the molecular formula C17H19ClN6O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118139129
Molecular FormulaC17H19ClN6O2
Molecular Weight374.83 g/mol
Exact Mass374.13
IUPAC Nametert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(-c3cc4c(Cl)ncnc4[nH]3)c2C1
InChIInChI=1S/C17H19ClN6O2/c1-17(2,3)26-16(25)23-4-5-24-13(8-23)11(7-21-24)12-6-10-14(18)19-9-20-15(10)22-12/h6-7,9H,4-5,8H2,1-3H3,(H,19,20,22)
InChIKeyVIHWLRFVTLGVLM-UHFFFAOYSA-N
XLogP3.23
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118139129) is tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2ncc(-c3cc4c(Cl)ncnc4[nH]3)c2C1.
What is the InChIKey of tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is VIHWLRFVTLGVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2/c1-17(2,3)26-16(25)23-4-5-24-13(8-23)11(7-21-24)12-6-10-14(18)19-9-20-15(10)22-12/h6-7,9H,4-5,8H2,1-3H3,(H,19,20,22).
What are the key properties of tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 374.83 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118139129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).