[[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

C13H14N4O6P2 — CID 54674299

IUPAC[[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccc(-c2ccc3[nH]ncc3c2)cn1)P(=O)(O)O
InChIInChI=1S/C13H14N4O6P2/c18-24(19,20)13(25(21,22)23)16-12-4-2-9(6-14-12)8-1-3-11-10(5-8)7-15-17-11/h1-7,13H,(H,14,16)(H,15,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyBOBRXESCZLPZKB-UHFFFAOYSA-N
MW384.23 g/mol
LogP1.68
Rot. Bonds5

About [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

[[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 54674299) has the molecular formula C13H14N4O6P2 and a molecular weight of 384.23 g/mol. Its IUPAC name is [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID54674299
Molecular FormulaC13H14N4O6P2
Molecular Weight384.23 g/mol
Exact Mass384.04
IUPAC Name[[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccc(-c2ccc3[nH]ncc3c2)cn1)P(=O)(O)O
InChIInChI=1S/C13H14N4O6P2/c18-24(19,20)13(25(21,22)23)16-12-4-2-9(6-14-12)8-1-3-11-10(5-8)7-15-17-11/h1-7,13H,(H,14,16)(H,15,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyBOBRXESCZLPZKB-UHFFFAOYSA-N
XLogP1.68
TPSA168.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.23
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(6-chloro-3-pyridinyl)-1H-indazole
CID 57355194
5-(2-methyl-4-pyridinyl)-1H-indazole
CID 143158050
3,7-bis(1H-indazol-5-yl)-10H-pyrido[3,2-b][1,4]benzoxazine
CID 177251587
N-[5-(2,3-difluorophenyl)-2-pyridinyl]-1H-indazol-5-amine
CID 162631226
N-[3-(1H-indazol-5-yl)phenyl]acetamide
CID 56712448
azane;5-(4-propan-2-ylphenyl)-1H-indazole;dihydrochloride
CID 175178296
3-(1H-indazol-5-yl)-1,2,4-thiadiazole
CID 67417996
N-[4-(1H-indazol-5-yl)phenyl]-3-sulfanylpropanamide
CID 172640352
N-(1H-indazol-5-yl)-4-methylbenzamide
CID 17163732
2-(1H-indazol-5-ylamino)butanedioic acid
CID 21102094
5-(2-tert-butyl-4-pyridinyl)-1H-indazole
CID 58588587
N-methyl-1H-indazole-5-carboxamide
CID 22934041

Frequently Asked Questions

What is the IUPAC name of [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (CID 54674299) is [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1ccc(-c2ccc3[nH]ncc3c2)cn1)P(=O)(O)O.
What is the InChIKey of [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is BOBRXESCZLPZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6P2/c18-24(19,20)13(25(21,22)23)16-12-4-2-9(6-14-12)8-1-3-11-10(5-8)7-15-17-11/h1-7,13H,(H,14,16)(H,15,17)(H2,18,19,20)(H2,21,22,23).
What are the key properties of [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
[[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 384.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 54674299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).