methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate

C13H17N5O2 — CID 134795873

IUPACmethyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C13H17N5O2/c1-20-13(19)17-8-2-7-16(9-10-17)12-4-5-14-11-3-6-15-18(11)12/h3-6H,2,7-10H2,1H3
InChIKeyMJWZEIDALMKWGQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.01
Rot. Bonds1

About methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate

methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate (PubChem CID 134795873) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate
PubChem CID134795873
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Namemethyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C13H17N5O2/c1-20-13(19)17-8-2-7-16(9-10-17)12-4-5-14-11-3-6-15-18(11)12/h3-6H,2,7-10H2,1H3
InChIKeyMJWZEIDALMKWGQ-UHFFFAOYSA-N
XLogP1.01
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate (CID 134795873) is methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(c2ccnc3ccnn23)CC1.
What is the InChIKey of methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate?
The InChIKey is MJWZEIDALMKWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-20-13(19)17-8-2-7-16(9-10-17)12-4-5-14-11-3-6-15-18(11)12/h3-6H,2,7-10H2,1H3.
What are the key properties of methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate?
methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyrazolo[1,5-a]pyrimidin-7-yl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 134795873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).