[(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate

C19H22N4O4P- — CID 178171389

IUPAC[(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate
SMILESC/C=C\C(C)=C(\C)c1ccc([C@H](C)OP(=O)([O-])O)c(-n2nc(C#N)cc2C)n1
InChIInChI=1S/C19H23N4O4P/c1-6-7-12(2)14(4)18-9-8-17(15(5)27-28(24,25)26)19(21-18)23-13(3)10-16(11-20)22-23/h6-10,15H,1-5H3,(H2,24,25,26)/p-1/b7-6-,14-12-/t15-/m0/s1
InChIKeyJOCVZTCHAFEIED-PXWSWXIRSA-M
MW401.38 g/mol
LogP3.36
Rot. Bonds6

About [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate

[(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate (PubChem CID 178171389) has the molecular formula C19H22N4O4P- and a molecular weight of 401.38 g/mol. Its IUPAC name is [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate
PubChem CID178171389
Molecular FormulaC19H22N4O4P-
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC Name[(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate
SMILESC/C=C\C(C)=C(\C)c1ccc([C@H](C)OP(=O)([O-])O)c(-n2nc(C#N)cc2C)n1
InChIInChI=1S/C19H23N4O4P/c1-6-7-12(2)14(4)18-9-8-17(15(5)27-28(24,25)26)19(21-18)23-13(3)10-16(11-20)22-23/h6-10,15H,1-5H3,(H2,24,25,26)/p-1/b7-6-,14-12-/t15-/m0/s1
InChIKeyJOCVZTCHAFEIED-PXWSWXIRSA-M
XLogP3.36
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate?
The IUPAC name of [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate (CID 178171389) is [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate.
What is the SMILES notation for [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate?
The canonical SMILES for [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate is C/C=C\C(C)=C(\C)c1ccc([C@H](C)OP(=O)([O-])O)c(-n2nc(C#N)cc2C)n1.
What is the InChIKey of [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate?
The InChIKey is JOCVZTCHAFEIED-PXWSWXIRSA-M. The full InChI is InChI=1S/C19H23N4O4P/c1-6-7-12(2)14(4)18-9-8-17(15(5)27-28(24,25)26)19(21-18)23-13(3)10-16(11-20)22-23/h6-10,15H,1-5H3,(H2,24,25,26)/p-1/b7-6-,14-12-/t15-/m0/s1.
What are the key properties of [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate?
[(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate has a molecular weight of 401.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(3-cyano-5-methylpyrazol-1-yl)-6-[(2Z,4Z)-3-methylhexa-2,4-dien-2-yl]-3-pyridinyl]ethyl] hydrogen phosphate is sourced from PubChem (CID 178171389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).