propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H25ClN4O4 — CID 2917551

IUPACpropan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1Cl
InChIInChI=1S/C25H25ClN4O4/c1-14(2)34-24(31)21-15(3)27-25(32)28-23(21)18-13-30(17-8-6-5-7-9-17)29-22(18)16-10-11-20(33-4)19(26)12-16/h5-14,23H,1-4H3,(H2,27,28,32)
InChIKeyORDFOVOIDUDUQJ-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.78
Rot. Bonds6

About propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2917551) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2917551
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Namepropan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1Cl
InChIInChI=1S/C25H25ClN4O4/c1-14(2)34-24(31)21-15(3)27-25(32)28-23(21)18-13-30(17-8-6-5-7-9-17)29-22(18)16-10-11-20(33-4)19(26)12-16/h5-14,23H,1-4H3,(H2,27,28,32)
InChIKeyORDFOVOIDUDUQJ-UHFFFAOYSA-N
XLogP4.78
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-YL]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2873275
methyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3297926
methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3617980
ethyl 6-methyl-2-oxo-4-{1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-4-yl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 5162855
methyl 4-[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917795
propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3259855
ethyl 4-[3-(4-butoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3731933
methyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2919549
propan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3441383
isopropyl 4-[3-(4-ethoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3830406
methyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3807737
methyl 4-[3-(4-butoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917760

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2917551) is propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1Cl.
What is the InChIKey of propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ORDFOVOIDUDUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-14(2)34-24(31)21-15(3)27-25(32)28-23(21)18-13-30(17-8-6-5-7-9-17)29-22(18)16-10-11-20(33-4)19(26)12-16/h5-14,23H,1-4H3,(H2,27,28,32).
What are the key properties of propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 480.95 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2917551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).