N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide

C19H26N3O4P — CID 90963419

IUPACN-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(C)c2C)cc1)OCC
InChIInChI=1S/C19H26N3O4P/c1-5-25-27(24,26-6-2)14-16-7-10-18(11-8-16)21-19(23)12-9-17-13-20-22(4)15(17)3/h7-13H,5-6,14H2,1-4H3,(H,21,23)
InChIKeyCNOOMTQKSGWBPE-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.15
Rot. Bonds9

About N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide

N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 90963419) has the molecular formula C19H26N3O4P and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
PubChem CID90963419
Molecular FormulaC19H26N3O4P
Molecular Weight391.41 g/mol
Exact Mass391.17
IUPAC NameN-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(C)c2C)cc1)OCC
InChIInChI=1S/C19H26N3O4P/c1-5-25-27(24,26-6-2)14-16-7-10-18(11-8-16)21-19(23)12-9-17-13-20-22(4)15(17)3/h7-13H,5-6,14H2,1-4H3,(H,21,23)
InChIKeyCNOOMTQKSGWBPE-UHFFFAOYSA-N
XLogP4.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enamide
CID 87734137
(E)-N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
CID 87734147
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734747
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 90905866
(E)-3-[5-(4-bromophenyl)-1-methylpyrazol-4-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]prop-2-enamide
CID 87734697
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-(1-methyl-5-naphthalen-1-ylpyrazol-4-yl)prop-2-enamide
CID 90717023
[4-[[(Z)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207730
3-(1,5-dimethylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 5234112
3-(1,5-dimethylpyrazol-4-yl)-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 1223934
2-amino-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide;hydrochloride
CID 87467855
3-[4-[3-[5-(4-methoxyphenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69209202
ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 19578457

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide (CID 90963419) is N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide is CCOP(=O)(Cc1ccc(NC(=O)C=Cc2cnn(C)c2C)cc1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CNOOMTQKSGWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N3O4P/c1-5-25-27(24,26-6-2)14-16-7-10-18(11-8-16)21-19(23)12-9-17-13-20-22(4)15(17)3/h7-13H,5-6,14H2,1-4H3,(H,21,23).
What are the key properties of N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 391.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 90963419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).