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

C22H27BrN4O3 — CID 155255591

IUPACtert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2ncc(C(=O)NC3(c4cccc(Br)c4)CC3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27BrN4O3/c1-14-12-27-18(13-26(14)20(29)30-21(2,3)4)17(11-24-27)19(28)25-22(8-9-22)15-6-5-7-16(23)10-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,25,28)
InChIKeyDLDRQDOVKCKAMX-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.20
Rot. Bonds3

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

tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 155255591) has the molecular formula C22H27BrN4O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID155255591
Molecular FormulaC22H27BrN4O3
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Nametert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC1Cn2ncc(C(=O)NC3(c4cccc(Br)c4)CC3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27BrN4O3/c1-14-12-27-18(13-26(14)20(29)30-21(2,3)4)17(11-24-27)19(28)25-22(8-9-22)15-6-5-7-16(23)10-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,25,28)
InChIKeyDLDRQDOVKCKAMX-UHFFFAOYSA-N
XLogP4.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.20
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-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 155255591) is tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC1Cn2ncc(C(=O)NC3(c4cccc(Br)c4)CC3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is DLDRQDOVKCKAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O3/c1-14-12-27-18(13-26(14)20(29)30-21(2,3)4)17(11-24-27)19(28)25-22(8-9-22)15-6-5-7-16(23)10-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 475.39 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(3-bromophenyl)cyclopropyl]carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 155255591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).