N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

C27H24N4O3S — CID 18912491

IUPACN-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C27H24N4O3S/c1-19(27(34)29-24-18-26(33)31(30-24)22-12-6-3-7-13-22)35-23-14-8-11-21(17-23)28-25(32)16-15-20-9-4-2-5-10-20/h2-17,19H,18H2,1H3,(H,28,32)(H,29,30,34)/b16-15+
InChIKeyPWBTXTZTCWKEJK-FOCLMDBBSA-N
MW484.58 g/mol
LogP4.69
Rot. Bonds7

About N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 18912491) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
PubChem CID18912491
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC NameN-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C27H24N4O3S/c1-19(27(34)29-24-18-26(33)31(30-24)22-12-6-3-7-13-22)35-23-14-8-11-21(17-23)28-25(32)16-15-20-9-4-2-5-10-20/h2-17,19H,18H2,1H3,(H,28,32)(H,29,30,34)/b16-15+
InChIKeyPWBTXTZTCWKEJK-FOCLMDBBSA-N
XLogP4.69
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901816
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319815
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320535
N-(3-chloro-4-fluorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901803
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319671
N-(2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901830
N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19715103
N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18899212
2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913049
methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909109

Frequently Asked Questions

What is the IUPAC name of N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (CID 18912491) is N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is CC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is PWBTXTZTCWKEJK-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-19(27(34)29-24-18-26(33)31(30-24)22-12-6-3-7-13-22)35-23-14-8-11-21(17-23)28-25(32)16-15-20-9-4-2-5-10-20/h2-17,19H,18H2,1H3,(H,28,32)(H,29,30,34)/b16-15+.
What are the key properties of N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 484.58 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 18912491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).