4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid

C19H20N4O4S — CID 95384603

IUPAC4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccc(C)cc2)nc1C(=O)O
InChIInChI=1S/C19H20N4O4S/c1-4-27-18(26)14-11(3)20-19(28)21-15(14)13-9-23(22-16(13)17(24)25)12-7-5-10(2)6-8-12/h5-9,15H,4H2,1-3H3,(H,24,25)(H2,20,21,28)/t15-/m1/s1
InChIKeyNRQMUEKABZWLHD-OAHLLOKOSA-N
MW400.46 g/mol
LogP2.23
Rot. Bonds5

About 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid

4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 95384603) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID95384603
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccc(C)cc2)nc1C(=O)O
InChIInChI=1S/C19H20N4O4S/c1-4-27-18(26)14-11(3)20-19(28)21-15(14)13-9-23(22-16(13)17(24)25)12-7-5-10(2)6-8-12/h5-9,15H,4H2,1-3H3,(H,24,25)(H2,20,21,28)/t15-/m1/s1
InChIKeyNRQMUEKABZWLHD-OAHLLOKOSA-N
XLogP2.23
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2856808
1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 95384599
ethyl (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1284292
ethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4044060
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid
CID 56730936
2-methoxyethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4285619
prop-2-enyl (4S)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34055531
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl (4S)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871390
ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40649664

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 95384603) is 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid is CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccc(C)cc2)nc1C(=O)O.
What is the InChIKey of 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is NRQMUEKABZWLHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-4-27-18(26)14-11(3)20-19(28)21-15(14)13-9-23(22-16(13)17(24)25)12-7-5-10(2)6-8-12/h5-9,15H,4H2,1-3H3,(H,24,25)(H2,20,21,28)/t15-/m1/s1.
What are the key properties of 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 95384603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).