N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide

C27H33ClN4O4 — CID 93129922

IUPACN-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H33ClN4O4/c1-3-26(33)31(13-12-30-14-16-36-17-15-30)19-27(34)32-25(20-8-10-21(35-2)11-9-20)18-24(29-32)22-6-4-5-7-23(22)28/h4-11,25H,3,12-19H2,1-2H3/t25-/m0/s1
InChIKeyGTKIHMODXDQSOZ-VWLOTQADSA-N
MW513.04 g/mol
LogP3.60
Rot. Bonds9

About N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide

N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 93129922) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID93129922
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC NameN-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H33ClN4O4/c1-3-26(33)31(13-12-30-14-16-36-17-15-30)19-27(34)32-25(20-8-10-21(35-2)11-9-20)18-24(29-32)22-6-4-5-7-23(22)28/h4-11,25H,3,12-19H2,1-2H3/t25-/m0/s1
InChIKeyGTKIHMODXDQSOZ-VWLOTQADSA-N
XLogP3.60
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide
CID 83285170
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93130399
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93132441
N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 98438603
1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 98438517
1-[2-[5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 83275559
N-[2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopropanecarboxamide
CID 93130833
1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 98441704
1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
CID 98296560
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 93130401
N-[2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-(2-morpholin-4-ylethyl)acetamide
CID 93130811
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 93132622

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide (CID 93129922) is N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide is CCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is GTKIHMODXDQSOZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-3-26(33)31(13-12-30-14-16-36-17-15-30)19-27(34)32-25(20-8-10-21(35-2)11-9-20)18-24(29-32)22-6-4-5-7-23(22)28/h4-11,25H,3,12-19H2,1-2H3/t25-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide?
N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 513.04 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 93129922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).