5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one

C29H29ClN6O2 — CID 156847423

IUPAC5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one
SMILESCn1c(N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)nn(-c2ccc(CN3CCOCC3)cc2)c1=O
InChIInChI=1S/C29H29ClN6O2/c1-33-28(32-36(29(33)37)25-13-7-21(8-14-25)19-34-15-17-38-18-16-34)35-20-26(22-5-3-2-4-6-22)27(31-35)23-9-11-24(30)12-10-23/h2-14,26H,15-20H2,1H3/t26-/m1/s1
InChIKeyXGXBGUYMQVXLSH-AREMUKBSSA-N
MW529.04 g/mol
LogP4.06
Rot. Bonds6

About 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one

5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 156847423) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID156847423
Molecular FormulaC29H29ClN6O2
Molecular Weight529.04 g/mol
Exact Mass528.20
IUPAC Name5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one
SMILESCn1c(N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)nn(-c2ccc(CN3CCOCC3)cc2)c1=O
InChIInChI=1S/C29H29ClN6O2/c1-33-28(32-36(29(33)37)25-13-7-21(8-14-25)19-34-15-17-38-18-16-34)35-20-26(22-5-3-2-4-6-22)27(31-35)23-9-11-24(30)12-10-23/h2-14,26H,15-20H2,1H3/t26-/m1/s1
InChIKeyXGXBGUYMQVXLSH-AREMUKBSSA-N
XLogP4.06
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 156847461
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
6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088627
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
N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53008425
5-(4-chlorophenyl)-3-[[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 69003781
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]ethanamine
CID 18407264
5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 24758997
4-[[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]phenyl]methyl]morpholine
CID 649087
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
(NE)-4-chloro-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-imino-2-morpholin-4-ylethylidene]benzenesulfonamide
CID 155921875
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one (CID 156847423) is 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one is Cn1c(N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)nn(-c2ccc(CN3CCOCC3)cc2)c1=O.
What is the InChIKey of 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is XGXBGUYMQVXLSH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-33-28(32-36(29(33)37)25-13-7-21(8-14-25)19-34-15-17-38-18-16-34)35-20-26(22-5-3-2-4-6-22)27(31-35)23-9-11-24(30)12-10-23/h2-14,26H,15-20H2,1H3/t26-/m1/s1.
What are the key properties of 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one?
5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 529.04 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 156847423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).