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

C23H21ClN4O4 — CID 2919549

IUPACmethyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1
InChIInChI=1S/C23H21ClN4O4/c1-13-19(22(29)32-3)21(26-23(30)25-13)16-12-28(15-7-5-4-6-8-15)27-20(16)14-9-10-18(31-2)17(24)11-14/h4-12,21H,1-3H3,(H2,25,26,30)
InChIKeyJNOUHXKPQIBVOR-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.00
Rot. Bonds5

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

methyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2919549) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is methyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2919549
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Namemethyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1
InChIInChI=1S/C23H21ClN4O4/c1-13-19(22(29)32-3)21(26-23(30)25-13)16-12-28(15-7-5-4-6-8-15)27-20(16)14-9-10-18(31-2)17(24)11-14/h4-12,21H,1-3H3,(H2,25,26,30)
InChIKeyJNOUHXKPQIBVOR-UHFFFAOYSA-N
XLogP4.00
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2919549) is methyl 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 methyl 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 methyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JNOUHXKPQIBVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-13-19(22(29)32-3)21(26-23(30)25-13)16-12-28(15-7-5-4-6-8-15)27-20(16)14-9-10-18(31-2)17(24)11-14/h4-12,21H,1-3H3,(H2,25,26,30).
What are the key properties of methyl 4-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 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 452.90 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 2919549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).