tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C20H22N4O4S — CID 86714601

IUPACtert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(-c2ccc(CO)s2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H22N4O4S/c1-20(2,3)28-19(27)23(13-4-5-13)17-8-15(16-7-6-14(11-26)29-16)22-18-12(10-25)9-21-24(17)18/h6-10,13,26H,4-5,11H2,1-3H3
InChIKeyYKLIGUFQXFJDJE-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 86714601) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID86714601
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nametert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(-c2ccc(CO)s2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H22N4O4S/c1-20(2,3)28-19(27)23(13-4-5-13)17-8-15(16-7-6-14(11-26)29-16)22-18-12(10-25)9-21-24(17)18/h6-10,13,26H,4-5,11H2,1-3H3
InChIKeyYKLIGUFQXFJDJE-UHFFFAOYSA-N
XLogP3.67
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 86714601) is tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)N(c1cc(-c2ccc(CO)s2)nc2c(C=O)cnn12)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is YKLIGUFQXFJDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-20(2,3)28-19(27)23(13-4-5-13)17-8-15(16-7-6-14(11-26)29-16)22-18-12(10-25)9-21-24(17)18/h6-10,13,26H,4-5,11H2,1-3H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 414.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[3-formyl-5-[5-(hydroxymethyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 86714601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).