tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C19H25ClN4O4 — CID 176913720

IUPACtert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOC1(CC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)CCC1
InChIInChI=1S/C19H25ClN4O4/c1-18(2,3)28-17(26)23(4)15-9-14(20)22-16-12(11-21-24(15)16)13(25)10-19(27-5)7-6-8-19/h9,11H,6-8,10H2,1-5H3
InChIKeyXOBHGTDDAPPCGZ-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 176913720) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID176913720
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Nametert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOC1(CC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)CCC1
InChIInChI=1S/C19H25ClN4O4/c1-18(2,3)28-17(26)23(4)15-9-14(20)22-16-12(11-21-24(15)16)13(25)10-19(27-5)7-6-8-19/h9,11H,6-8,10H2,1-5H3
InChIKeyXOBHGTDDAPPCGZ-UHFFFAOYSA-N
XLogP3.90
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 176913720) is tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is COC1(CC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)CCC1.
What is the InChIKey of tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is XOBHGTDDAPPCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-18(2,3)28-17(26)23(4)15-9-14(20)22-16-12(11-21-24(15)16)13(25)10-19(27-5)7-6-8-19/h9,11H,6-8,10H2,1-5H3.
What are the key properties of tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 408.89 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 176913720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).