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

C22H27BrN4O3 — CID 155255389

IUPACtert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(Cc4ccc(Br)cc4)CC3)c2C1
InChIInChI=1S/C22H27BrN4O3/c1-21(2,3)30-20(29)26-10-11-27-18(14-26)17(13-24-27)19(28)25-22(8-9-22)12-15-4-6-16(23)7-5-15/h4-7,13H,8-12,14H2,1-3H3,(H,25,28)
InChIKeyKLDWROPRYMLVGJ-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.90
Rot. Bonds4

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

tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 155255389) has the molecular formula C22H27BrN4O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID155255389
Molecular FormulaC22H27BrN4O3
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Nametert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(Cc4ccc(Br)cc4)CC3)c2C1
InChIInChI=1S/C22H27BrN4O3/c1-21(2,3)30-20(29)26-10-11-27-18(14-26)17(13-24-27)19(28)25-22(8-9-22)12-15-4-6-16(23)7-5-15/h4-7,13H,8-12,14H2,1-3H3,(H,25,28)
InChIKeyKLDWROPRYMLVGJ-UHFFFAOYSA-N
XLogP3.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 155255389) is tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2ncc(C(=O)NC3(Cc4ccc(Br)cc4)CC3)c2C1.
What is the InChIKey of tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KLDWROPRYMLVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O3/c1-21(2,3)30-20(29)26-10-11-27-18(14-26)17(13-24-27)19(28)25-22(8-9-22)12-15-4-6-16(23)7-5-15/h4-7,13H,8-12,14H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 475.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[(4-bromophenyl)methyl]cyclopropyl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 155255389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).