3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate

C22H30BrN7O2 — CID 169141156

IUPAC3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESBrc1cnn2ccnc(Nc3ccn[nH]3)c12.C1CCCC1.CCOC(=O)NC12CC(C1)C2
InChIInChI=1S/C9H7BrN6.C8H13NO2.C5H10/c10-6-5-13-16-4-3-11-9(8(6)16)14-7-1-2-12-15-7;1-2-11-7(10)9-8-3-6(4-8)5-8;1-2-4-5-3-1/h1-5H,(H2,11,12,14,15);6H,2-5H2,1H3,(H,9,10);1-5H2
InChIKeyWGESAPPKYTYXNX-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.19
Rot. Bonds4

About 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate

3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169141156) has the molecular formula C22H30BrN7O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169141156
Molecular FormulaC22H30BrN7O2
Molecular Weight504.43 g/mol
Exact Mass503.16
IUPAC Name3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESBrc1cnn2ccnc(Nc3ccn[nH]3)c12.C1CCCC1.CCOC(=O)NC12CC(C1)C2
InChIInChI=1S/C9H7BrN6.C8H13NO2.C5H10/c10-6-5-13-16-4-3-11-9(8(6)16)14-7-1-2-12-15-7;1-2-11-7(10)9-8-3-6(4-8)5-8;1-2-4-5-3-1/h1-5H,(H2,11,12,14,15);6H,2-5H2,1H3,(H,9,10);1-5H2
InChIKeyWGESAPPKYTYXNX-UHFFFAOYSA-N
XLogP5.19
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169141156) is 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate is Brc1cnn2ccnc(Nc3ccn[nH]3)c12.C1CCCC1.CCOC(=O)NC12CC(C1)C2.
What is the InChIKey of 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is WGESAPPKYTYXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6.C8H13NO2.C5H10/c10-6-5-13-16-4-3-11-9(8(6)16)14-7-1-2-12-15-7;1-2-11-7(10)9-8-3-6(4-8)5-8;1-2-4-5-3-1/h1-5H,(H2,11,12,14,15);6H,2-5H2,1H3,(H,9,10);1-5H2.
What are the key properties of 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate?
3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 504.43 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethyl N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169141156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).