1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C21H15Cl2N9O2 — CID 118540288

IUPAC1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOc1ccccc1-c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C21H15Cl2N9O2/c1-34-16-5-3-2-4-13(16)19-15(11-24-18-9-17(23)30-31(18)19)29-21(33)28-12-8-14(22)20(25-10-12)32-26-6-7-27-32/h2-11H,1H3,(H2,28,29,33)
InChIKeyGAIXTKREWONBGE-UHFFFAOYSA-N
MW496.32 g/mol
LogP4.33
Rot. Bonds5

About 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540288) has the molecular formula C21H15Cl2N9O2 and a molecular weight of 496.32 g/mol. Its IUPAC name is 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540288
Molecular FormulaC21H15Cl2N9O2
Molecular Weight496.32 g/mol
Exact Mass495.07
IUPAC Name1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESCOc1ccccc1-c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C21H15Cl2N9O2/c1-34-16-5-3-2-4-13(16)19-15(11-24-18-9-17(23)30-31(18)19)29-21(33)28-12-8-14(22)20(25-10-12)32-26-6-7-27-32/h2-11H,1H3,(H2,28,29,33)
InChIKeyGAIXTKREWONBGE-UHFFFAOYSA-N
XLogP4.33
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540288) is 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is COc1ccccc1-c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is GAIXTKREWONBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N9O2/c1-34-16-5-3-2-4-13(16)19-15(11-24-18-9-17(23)30-31(18)19)29-21(33)28-12-8-14(22)20(25-10-12)32-26-6-7-27-32/h2-11H,1H3,(H2,28,29,33).
What are the key properties of 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 496.32 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).