[5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate

C19H19N4O4PS — CID 127037998

IUPAC[5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate
SMILESCCCc1cccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)[nH]nc12
InChIInChI=1S/C19H19N4O4PS/c1-2-4-12-5-3-6-15-17(12)22-23-18(15)16-10-21-19(29-16)13-7-8-14(20-9-13)11-27-28(24,25)26/h3,5-10H,2,4,11H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyGXXVPQHRHZISDI-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.31
Rot. Bonds7

About [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate

[5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate (PubChem CID 127037998) has the molecular formula C19H19N4O4PS and a molecular weight of 430.43 g/mol. Its IUPAC name is [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate
PubChem CID127037998
Molecular FormulaC19H19N4O4PS
Molecular Weight430.43 g/mol
Exact Mass430.09
IUPAC Name[5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate
SMILESCCCc1cccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)[nH]nc12
InChIInChI=1S/C19H19N4O4PS/c1-2-4-12-5-3-6-15-17(12)22-23-18(15)16-10-21-19(29-16)13-7-8-14(20-9-13)11-27-28(24,25)26/h3,5-10H,2,4,11H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyGXXVPQHRHZISDI-UHFFFAOYSA-N
XLogP4.31
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate (CID 127037998) is [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate is CCCc1cccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)[nH]nc12.
What is the InChIKey of [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is GXXVPQHRHZISDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N4O4PS/c1-2-4-12-5-3-6-15-17(12)22-23-18(15)16-10-21-19(29-16)13-7-8-14(20-9-13)11-27-28(24,25)26/h3,5-10H,2,4,11H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate?
[5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 430.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 127037998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).