tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate

C32H38BrN5O4 — CID 68975212

IUPACtert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate
SMILESCCC(c1cc2cc(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H38BrN5O4/c1-6-27(28-20-26-19-22(2)35-38(26)31(41)37(28)21-23-11-8-7-9-12-23)36(29(39)24-13-15-25(33)16-14-24)18-10-17-34-30(40)42-32(3,4)5/h7-9,11-16,19-20,27H,6,10,17-18,21H2,1-5H3,(H,34,40)
InChIKeyGFCMUQGHGDTCEW-UHFFFAOYSA-N
MW636.59 g/mol
LogP6.12
Rot. Bonds10

About tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate (PubChem CID 68975212) has the molecular formula C32H38BrN5O4 and a molecular weight of 636.59 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate
PubChem CID68975212
Molecular FormulaC32H38BrN5O4
Molecular Weight636.59 g/mol
Exact Mass635.21
IUPAC Nametert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate
SMILESCCC(c1cc2cc(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C32H38BrN5O4/c1-6-27(28-20-26-19-22(2)35-38(26)31(41)37(28)21-23-11-8-7-9-12-23)36(29(39)24-13-15-25(33)16-14-24)18-10-17-34-30(40)42-32(3,4)5/h7-9,11-16,19-20,27H,6,10,17-18,21H2,1-5H3,(H,34,40)
InChIKeyGFCMUQGHGDTCEW-UHFFFAOYSA-N
XLogP6.12
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate (CID 68975212) is tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate is CCC(c1cc2cc(C)nn2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate?
The InChIKey is GFCMUQGHGDTCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN5O4/c1-6-27(28-20-26-19-22(2)35-38(26)31(41)37(28)21-23-11-8-7-9-12-23)36(29(39)24-13-15-25(33)16-14-24)18-10-17-34-30(40)42-32(3,4)5/h7-9,11-16,19-20,27H,6,10,17-18,21H2,1-5H3,(H,34,40).
What are the key properties of tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate?
tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate has a molecular weight of 636.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-bromobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 68975212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).