ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C23H22ClN5O2 — CID 52942739

IUPACethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(N)=NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O2/c1-3-31-22(30)19-14(2)26-23(25)27-21(19)18-13-29(17-7-5-4-6-8-17)28-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H3,25,26,27)
InChIKeyPPGCIVJHFSLEQF-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.99
Rot. Bonds5

About ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 52942739) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID52942739
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Nameethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(N)=NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O2/c1-3-31-22(30)19-14(2)26-23(25)27-21(19)18-13-29(17-7-5-4-6-8-17)28-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H3,25,26,27)
InChIKeyPPGCIVJHFSLEQF-UHFFFAOYSA-N
XLogP3.99
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 52942739) is ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(N)=NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is PPGCIVJHFSLEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-3-31-22(30)19-14(2)26-23(25)27-21(19)18-13-29(17-7-5-4-6-8-17)28-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H3,25,26,27).
What are the key properties of ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 435.92 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 52942739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).