[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate

C29H22Cl2N4O4 — CID 162533006

IUPAC[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)c1cnc(Cl)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIInChI=1S/C29H22Cl2N4O4/c1-38-28(37)25(20-10-6-3-7-11-20)39-27(36)22-16-32-29(31)33-26(22)35-17-23(18-8-4-2-5-9-18)24(34-35)19-12-14-21(30)15-13-19/h2-16,23,25H,17H2,1H3/t23?,25-/m0/s1
InChIKeyRULGZSPOSQMAQQ-YNMFNDETSA-N
MW561.43 g/mol
LogP5.86
Rot. Bonds7

About [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate

[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate (PubChem CID 162533006) has the molecular formula C29H22Cl2N4O4 and a molecular weight of 561.43 g/mol. Its IUPAC name is [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
PubChem CID162533006
Molecular FormulaC29H22Cl2N4O4
Molecular Weight561.43 g/mol
Exact Mass560.10
IUPAC Name[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)c1cnc(Cl)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1
InChIInChI=1S/C29H22Cl2N4O4/c1-38-28(37)25(20-10-6-3-7-11-20)39-27(36)22-16-32-29(31)33-26(22)35-17-23(18-8-4-2-5-9-18)24(34-35)19-12-14-21(30)15-13-19/h2-16,23,25H,17H2,1H3/t23?,25-/m0/s1
InChIKeyRULGZSPOSQMAQQ-YNMFNDETSA-N
XLogP5.86
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162385658
methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162533012
methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
CID 162385575
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162385568
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162533005
4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 162533007
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 162385610
2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide
CID 156847600
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetic acid
CID 156847522
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate?
The IUPAC name of [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate (CID 162533006) is [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate?
The canonical SMILES for [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate is COC(=O)[C@@H](OC(=O)c1cnc(Cl)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccc1.
What is the InChIKey of [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate?
The InChIKey is RULGZSPOSQMAQQ-YNMFNDETSA-N. The full InChI is InChI=1S/C29H22Cl2N4O4/c1-38-28(37)25(20-10-6-3-7-11-20)39-27(36)22-16-32-29(31)33-26(22)35-17-23(18-8-4-2-5-9-18)24(34-35)19-12-14-21(30)15-13-19/h2-16,23,25H,17H2,1H3/t23?,25-/m0/s1.
What are the key properties of [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate?
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate has a molecular weight of 561.43 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 162533006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).