ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate

C27H27ClN6O3 — CID 162532993

IUPACethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCCC2C(N)=O)nc1N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C27H27ClN6O3/c1-2-37-26(36)20-15-30-27(33-14-6-9-22(33)24(29)35)31-25(20)34-16-21(17-7-4-3-5-8-17)23(32-34)18-10-12-19(28)13-11-18/h3-5,7-8,10-13,15,21-22H,2,6,9,14,16H2,1H3,(H2,29,35)/t21-,22?/m1/s1
InChIKeySTGNZNICYXICGL-ZMFCMNQTSA-N
MW519.01 g/mol
LogP3.77
Rot. Bonds7

About ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate

ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate (PubChem CID 162532993) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
PubChem CID162532993
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Nameethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCCC2C(N)=O)nc1N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C27H27ClN6O3/c1-2-37-26(36)20-15-30-27(33-14-6-9-22(33)24(29)35)31-25(20)34-16-21(17-7-4-3-5-8-17)23(32-34)18-10-12-19(28)13-11-18/h3-5,7-8,10-13,15,21-22H,2,6,9,14,16H2,1H3,(H2,29,35)/t21-,22?/m1/s1
InChIKeySTGNZNICYXICGL-ZMFCMNQTSA-N
XLogP3.77
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
CID 162385575
[(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
4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 162533007
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
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 (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162385658
1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)pyrrolidine-2-carboxamide
CID 55124177
2-[1-(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]acetic acid
CID 83180688
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-[3-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-1-(oxan-4-ylmethyl)-5-oxo-1,2,4-triazol-4-yl]propanamide
CID 156847509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate (CID 162532993) is ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCCC2C(N)=O)nc1N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate?
The InChIKey is STGNZNICYXICGL-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-2-37-26(36)20-15-30-27(33-14-6-9-22(33)24(29)35)31-25(20)34-16-21(17-7-4-3-5-8-17)23(32-34)18-10-12-19(28)13-11-18/h3-5,7-8,10-13,15,21-22H,2,6,9,14,16H2,1H3,(H2,29,35)/t21-,22?/m1/s1.
What are the key properties of ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate?
ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate has a molecular weight of 519.01 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 162532993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).