[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid

C20H22N3O6P — CID 58528963

IUPAC[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid
SMILESCC(C)Oc1cc(Oc2ccc(P(=O)(O)O)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C20H22N3O6P/c1-13(2)28-16-10-14(20(24)21-19-8-9-23(3)22-19)11-17(12-16)29-15-4-6-18(7-5-15)30(25,26)27/h4-13H,1-3H3,(H,21,22,24)(H2,25,26,27)
InChIKeyFTOPESJMYBTZBN-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.05
Rot. Bonds7

About [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid

[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid (PubChem CID 58528963) has the molecular formula C20H22N3O6P and a molecular weight of 431.39 g/mol. Its IUPAC name is [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid
PubChem CID58528963
Molecular FormulaC20H22N3O6P
Molecular Weight431.39 g/mol
Exact Mass431.12
IUPAC Name[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid
SMILESCC(C)Oc1cc(Oc2ccc(P(=O)(O)O)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C20H22N3O6P/c1-13(2)28-16-10-14(20(24)21-19-8-9-23(3)22-19)11-17(12-16)29-15-4-6-18(7-5-15)30(25,26)27/h4-13H,1-3H3,(H,21,22,24)(H2,25,26,27)
InChIKeyFTOPESJMYBTZBN-UHFFFAOYSA-N
XLogP3.05
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-propan-2-yloxy-5-(pyrazin-2-ylcarbamoyl)phenoxy]phenyl]phosphonic acid
CID 118041305
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid
CID 59864238
2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid
CID 174489068
3-(4-cyanophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11654366
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59374418
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59346898
3-[4-(dimethylcarbamoyl)phenoxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11503365
3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59025395
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid?
The IUPAC name of [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid (CID 58528963) is [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid.
What is the SMILES notation for [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid?
The canonical SMILES for [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid is CC(C)Oc1cc(Oc2ccc(P(=O)(O)O)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid?
The InChIKey is FTOPESJMYBTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O6P/c1-13(2)28-16-10-14(20(24)21-19-8-9-23(3)22-19)11-17(12-16)29-15-4-6-18(7-5-15)30(25,26)27/h4-13H,1-3H3,(H,21,22,24)(H2,25,26,27).
What are the key properties of [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid?
[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid has a molecular weight of 431.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid is sourced from PubChem (CID 58528963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).