tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate

C16H19ClN4O3 — CID 58196441

IUPACtert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(C=O)cnn12
InChIInChI=1S/C16H19ClN4O3/c1-16(2,3)24-15(23)20(8-10-4-5-10)13-6-12(17)19-14-11(9-22)7-18-21(13)14/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyCFVTXLFOTFDULX-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate

tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate (PubChem CID 58196441) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate
PubChem CID58196441
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Nametert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(C=O)cnn12
InChIInChI=1S/C16H19ClN4O3/c1-16(2,3)24-15(23)20(8-10-4-5-10)13-6-12(17)19-14-11(9-22)7-18-21(13)14/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyCFVTXLFOTFDULX-UHFFFAOYSA-N
XLogP3.35
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate (CID 58196441) is tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(C=O)cnn12.
What is the InChIKey of tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate?
The InChIKey is CFVTXLFOTFDULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-16(2,3)24-15(23)20(8-10-4-5-10)13-6-12(17)19-14-11(9-22)7-18-21(13)14/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate?
tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate has a molecular weight of 350.81 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 58196441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).