3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid

C18H26BrN7O2 — CID 169141112

IUPAC3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid
SMILESBrc1cnn2ccnc(Nc3ccn[nH]3)c12.C1CCCC1.CC(C)NC(=O)O
InChIInChI=1S/C9H7BrN6.C5H10.C4H9NO2/c10-6-5-13-16-4-3-11-9(8(6)16)14-7-1-2-12-15-7;1-2-4-5-3-1;1-3(2)5-4(6)7/h1-5H,(H2,11,12,14,15);1-5H2;3,5H,1-2H3,(H,6,7)
InChIKeyLVEQRNWYCPXAMS-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.57
Rot. Bonds3

About 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid

3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid (PubChem CID 169141112) has the molecular formula C18H26BrN7O2 and a molecular weight of 452.36 g/mol. Its IUPAC name is 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid.

Molecular Properties

Compound Name3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid
PubChem CID169141112
Molecular FormulaC18H26BrN7O2
Molecular Weight452.36 g/mol
Exact Mass451.13
IUPAC Name3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid
SMILESBrc1cnn2ccnc(Nc3ccn[nH]3)c12.C1CCCC1.CC(C)NC(=O)O
InChIInChI=1S/C9H7BrN6.C5H10.C4H9NO2/c10-6-5-13-16-4-3-11-9(8(6)16)14-7-1-2-12-15-7;1-2-4-5-3-1;1-3(2)5-4(6)7/h1-5H,(H2,11,12,14,15);1-5H2;3,5H,1-2H3,(H,6,7)
InChIKeyLVEQRNWYCPXAMS-UHFFFAOYSA-N
XLogP4.57
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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;propan-2-ylcarbamic acid?
The IUPAC name of 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid (CID 169141112) is 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid.
What is the SMILES notation for 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid?
The canonical SMILES for 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid is Brc1cnn2ccnc(Nc3ccn[nH]3)c12.C1CCCC1.CC(C)NC(=O)O.
What is the InChIKey of 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid?
The InChIKey is LVEQRNWYCPXAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6.C5H10.C4H9NO2/c10-6-5-13-16-4-3-11-9(8(6)16)14-7-1-2-12-15-7;1-2-4-5-3-1;1-3(2)5-4(6)7/h1-5H,(H2,11,12,14,15);1-5H2;3,5H,1-2H3,(H,6,7).
What are the key properties of 3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid?
3-bromo-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrazin-4-amine;cyclopentane;propan-2-ylcarbamic acid has a molecular weight of 452.36 g/mol, XLogP of 4.57, 3 rotatable bonds, 4 hydrogen bond donors, and 6 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;propan-2-ylcarbamic acid is sourced from PubChem (CID 169141112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).