1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane

C22H32BrN7O2 — CID 169140993

IUPAC1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane
SMILESBrc1cnc(Nc2ccn[nH]2)c2ccnn12.C1CCCC1.CC.O=C(O)NC12CC(C1)C2
InChIInChI=1S/C9H7BrN6.C6H9NO2.C5H10.C2H6/c10-7-5-11-9(6-1-4-13-16(6)7)14-8-2-3-12-15-8;8-5(9)7-6-1-4(2-6)3-6;1-2-4-5-3-1;1-2/h1-5H,(H2,11,12,14,15);4,7H,1-3H2,(H,8,9);1-5H2;1-2H3
InChIKeyPGTMWKKJMKPEFW-UHFFFAOYSA-N
MW506.45 g/mol
LogP5.74
Rot. Bonds3

About 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane

1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane (PubChem CID 169140993) has the molecular formula C22H32BrN7O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane.

Molecular Properties

Compound Name1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane
PubChem CID169140993
Molecular FormulaC22H32BrN7O2
Molecular Weight506.45 g/mol
Exact Mass505.18
IUPAC Name1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane
SMILESBrc1cnc(Nc2ccn[nH]2)c2ccnn12.C1CCCC1.CC.O=C(O)NC12CC(C1)C2
InChIInChI=1S/C9H7BrN6.C6H9NO2.C5H10.C2H6/c10-7-5-11-9(6-1-4-13-16(6)7)14-8-2-3-12-15-8;8-5(9)7-6-1-4(2-6)3-6;1-2-4-5-3-1;1-2/h1-5H,(H2,11,12,14,15);4,7H,1-3H2,(H,8,9);1-5H2;1-2H3
InChIKeyPGTMWKKJMKPEFW-UHFFFAOYSA-N
XLogP5.74
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane?
The IUPAC name of 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane (CID 169140993) is 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane.
What is the SMILES notation for 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane?
The canonical SMILES for 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane is Brc1cnc(Nc2ccn[nH]2)c2ccnn12.C1CCCC1.CC.O=C(O)NC12CC(C1)C2.
What is the InChIKey of 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane?
The InChIKey is PGTMWKKJMKPEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6.C6H9NO2.C5H10.C2H6/c10-7-5-11-9(6-1-4-13-16(6)7)14-8-2-3-12-15-8;8-5(9)7-6-1-4(2-6)3-6;1-2-4-5-3-1;1-2/h1-5H,(H2,11,12,14,15);4,7H,1-3H2,(H,8,9);1-5H2;1-2H3.
What are the key properties of 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane?
1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane has a molecular weight of 506.45 g/mol, XLogP of 5.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.1]pentanylcarbamic acid;7-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;ethane is sourced from PubChem (CID 169140993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).