4-methyl-1H-pyrazole;phosphoric acid

C4H9N2O4P — CID 172828185

IUPAC4-methyl-1H-pyrazole;phosphoric acid
SMILESCc1cn[nH]c1.O=P(O)(O)O
InChIInChI=1S/C4H6N2.H3O4P/c1-4-2-5-6-3-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);(H3,1,2,3,4)
InChIKeyVDUPBNANDYLTDS-UHFFFAOYSA-N
MW180.10 g/mol
LogP-0.21
Rot. Bonds

About 4-methyl-1H-pyrazole;phosphoric acid

4-methyl-1H-pyrazole;phosphoric acid (PubChem CID 172828185) has the molecular formula C4H9N2O4P and a molecular weight of 180.10 g/mol. Its IUPAC name is 4-methyl-1H-pyrazole;phosphoric acid.

Molecular Properties

Compound Name4-methyl-1H-pyrazole;phosphoric acid
PubChem CID172828185
Molecular FormulaC4H9N2O4P
Molecular Weight180.10 g/mol
Exact Mass180.03
IUPAC Name4-methyl-1H-pyrazole;phosphoric acid
SMILESCc1cn[nH]c1.O=P(O)(O)O
InChIInChI=1S/C4H6N2.H3O4P/c1-4-2-5-6-3-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);(H3,1,2,3,4)
InChIKeyVDUPBNANDYLTDS-UHFFFAOYSA-N
XLogP-0.21
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.10
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1H-pyrazole;phosphoric acid?
The IUPAC name of 4-methyl-1H-pyrazole;phosphoric acid (CID 172828185) is 4-methyl-1H-pyrazole;phosphoric acid.
What is the SMILES notation for 4-methyl-1H-pyrazole;phosphoric acid?
The canonical SMILES for 4-methyl-1H-pyrazole;phosphoric acid is Cc1cn[nH]c1.O=P(O)(O)O.
What is the InChIKey of 4-methyl-1H-pyrazole;phosphoric acid?
The InChIKey is VDUPBNANDYLTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.H3O4P/c1-4-2-5-6-3-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);(H3,1,2,3,4).
What are the key properties of 4-methyl-1H-pyrazole;phosphoric acid?
4-methyl-1H-pyrazole;phosphoric acid has a molecular weight of 180.10 g/mol, XLogP of -0.21, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1H-pyrazole;phosphoric acid is sourced from PubChem (CID 172828185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).