2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid

C23H26N3O4P — CID 69209114

IUPAC2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid
SMILESCc1ccc(-c2c(C=CC(=O)Nc3ccc(C(C)(C)P(=O)(O)O)cc3)cnn2C)cc1
InChIInChI=1S/C23H26N3O4P/c1-16-5-7-17(8-6-16)22-18(15-24-26(22)4)9-14-21(27)25-20-12-10-19(11-13-20)23(2,3)31(28,29)30/h5-15H,1-4H3,(H,25,27)(H2,28,29,30)
InChIKeyPTAVNWXOIYWWCX-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.46
Rot. Bonds6

About 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid

2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid (PubChem CID 69209114) has the molecular formula C23H26N3O4P and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid
PubChem CID69209114
Molecular FormulaC23H26N3O4P
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid
SMILESCc1ccc(-c2c(C=CC(=O)Nc3ccc(C(C)(C)P(=O)(O)O)cc3)cnn2C)cc1
InChIInChI=1S/C23H26N3O4P/c1-16-5-7-17(8-6-16)22-18(15-24-26(22)4)9-14-21(27)25-20-12-10-19(11-13-20)23(2,3)31(28,29)30/h5-15H,1-4H3,(H,25,27)(H2,28,29,30)
InChIKeyPTAVNWXOIYWWCX-UHFFFAOYSA-N
XLogP4.46
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[(E)-3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69209235
3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69209202
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
CID 87734137
[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylcarbamic acid
CID 69207759
N-[4-(tert-butylsulfinylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 69208651
(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734697
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 69206042
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(2-methyltetrazol-5-yl)methyl]phenyl]prop-2-enamide
CID 69209157
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
CID 69205482
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(1,3-thiazol-2-ylmethyl)phenyl]prop-2-enamide
CID 69207970
3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)prop-2-enamide
CID 69208652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid?
The IUPAC name of 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid (CID 69209114) is 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid.
What is the SMILES notation for 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid?
The canonical SMILES for 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid is Cc1ccc(-c2c(C=CC(=O)Nc3ccc(C(C)(C)P(=O)(O)O)cc3)cnn2C)cc1.
What is the InChIKey of 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid?
The InChIKey is PTAVNWXOIYWWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O4P/c1-16-5-7-17(8-6-16)22-18(15-24-26(22)4)9-14-21(27)25-20-12-10-19(11-13-20)23(2,3)31(28,29)30/h5-15H,1-4H3,(H,25,27)(H2,28,29,30).
What are the key properties of 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid?
2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid has a molecular weight of 439.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]prop-2-enoylamino]phenyl]propan-2-ylphosphonic acid is sourced from PubChem (CID 69209114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).