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

C25H32N4O5 — CID 155255577

IUPACtert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOC(=O)c1ccc(CC2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1
InChIInChI=1S/C25H32N4O5/c1-24(2,3)34-23(32)28-12-13-29-20(16-28)19(15-26-29)21(30)27(4)25(10-11-25)14-17-6-8-18(9-7-17)22(31)33-5/h6-9,15H,10-14,16H2,1-5H3
InChIKeyIZZSYJSAKFYIFY-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.27
Rot. Bonds5

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

tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 155255577) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID155255577
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nametert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOC(=O)c1ccc(CC2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1
InChIInChI=1S/C25H32N4O5/c1-24(2,3)34-23(32)28-12-13-29-20(16-28)19(15-26-29)21(30)27(4)25(10-11-25)14-17-6-8-18(9-7-17)22(31)33-5/h6-9,15H,10-14,16H2,1-5H3
InChIKeyIZZSYJSAKFYIFY-UHFFFAOYSA-N
XLogP3.27
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 155255577) is tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is COC(=O)c1ccc(CC2(N(C)C(=O)c3cnn4c3CN(C(=O)OC(C)(C)C)CC4)CC2)cc1.
What is the InChIKey of tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is IZZSYJSAKFYIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-24(2,3)34-23(32)28-12-13-29-20(16-28)19(15-26-29)21(30)27(4)25(10-11-25)14-17-6-8-18(9-7-17)22(31)33-5/h6-9,15H,10-14,16H2,1-5H3.
What are the key properties of tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[(4-methoxycarbonylphenyl)methyl]cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 155255577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).