[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid

C21H23ClN8O4 — CID 155103020

IUPAC[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
SMILESCC(COCc1cc(N)c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)O)cc(Cl)nc12
InChIInChI=1S/C21H23ClN8O4/c1-11(9-34-10-12-4-15(23)13-7-24-29(3)16(13)5-12)26-20(31)14-8-25-30-18(28(2)21(32)33)6-17(22)27-19(14)30/h4-8,11H,9-10,23H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyJRYULJCXXGYJJB-UHFFFAOYSA-N
MW486.92 g/mol
LogP2.30
Rot. Bonds7

About [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid

[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid (PubChem CID 155103020) has the molecular formula C21H23ClN8O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
PubChem CID155103020
Molecular FormulaC21H23ClN8O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Name[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
SMILESCC(COCc1cc(N)c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)O)cc(Cl)nc12
InChIInChI=1S/C21H23ClN8O4/c1-11(9-34-10-12-4-15(23)13-7-24-29(3)16(13)5-12)26-20(31)14-8-25-30-18(28(2)21(32)33)6-17(22)27-19(14)30/h4-8,11H,9-10,23H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyJRYULJCXXGYJJB-UHFFFAOYSA-N
XLogP2.30
TPSA152.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?
The IUPAC name of [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid (CID 155103020) is [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid.
What is the SMILES notation for [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?
The canonical SMILES for [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid is CC(COCc1cc(N)c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)O)cc(Cl)nc12.
What is the InChIKey of [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?
The InChIKey is JRYULJCXXGYJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O4/c1-11(9-34-10-12-4-15(23)13-7-24-29(3)16(13)5-12)26-20(31)14-8-25-30-18(28(2)21(32)33)6-17(22)27-19(14)30/h4-8,11H,9-10,23H2,1-3H3,(H,26,31)(H,32,33).
What are the key properties of [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?
[3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid has a molecular weight of 486.92 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(4-amino-1-methylindazol-6-yl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid is sourced from PubChem (CID 155103020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).