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

C26H29ClN6O3 — CID 156847509

IUPAC2-[3-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-1-(oxan-4-ylmethyl)-5-oxo-1,2,4-triazol-4-yl]propanamide
SMILESCC(C(N)=O)n1c(N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)nn(CC2CCOCC2)c1=O
InChIInChI=1S/C26H29ClN6O3/c1-17(24(28)34)33-25(30-32(26(33)35)15-18-11-13-36-14-12-18)31-16-22(19-5-3-2-4-6-19)23(29-31)20-7-9-21(27)10-8-20/h2-10,17-18,22H,11-16H2,1H3,(H2,28,34)
InChIKeyASTIQTZNCPCRMG-UHFFFAOYSA-N
MW509.01 g/mol
LogP3.18
Rot. Bonds7

About 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

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 (PubChem CID 156847509) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-1-(oxan-4-ylmethyl)-5-oxo-1,2,4-triazol-4-yl]propanamide
PubChem CID156847509
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name2-[3-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-1-(oxan-4-ylmethyl)-5-oxo-1,2,4-triazol-4-yl]propanamide
SMILESCC(C(N)=O)n1c(N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)nn(CC2CCOCC2)c1=O
InChIInChI=1S/C26H29ClN6O3/c1-17(24(28)34)33-25(30-32(26(33)35)15-18-11-13-36-14-12-18)31-16-22(19-5-3-2-4-6-19)23(29-31)20-7-9-21(27)10-8-20/h2-10,17-18,22H,11-16H2,1H3,(H2,28,34)
InChIKeyASTIQTZNCPCRMG-UHFFFAOYSA-N
XLogP3.18
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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-[(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
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
5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 156847569
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
(2S,3R)-2-[[N-[(4-chlorocyclohexyl)methyl]-C-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino]-3-hydroxybutanamide
CID 90078975
[(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
ethyl 2-(2-carbamoylpyrrolidin-1-yl)-4-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162532993
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
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]ethanamine
CID 18407264
methyl (2S)-2-[[4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(cyclobutylamino)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162533012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(N)=O)n1c(N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)nn(CC2CCOCC2)c1=O.
What is the InChIKey of 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?
The InChIKey is ASTIQTZNCPCRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-17(24(28)34)33-25(30-32(26(33)35)15-18-11-13-36-14-12-18)31-16-22(19-5-3-2-4-6-19)23(29-31)20-7-9-21(27)10-8-20/h2-10,17-18,22H,11-16H2,1H3,(H2,28,34).
What are the key properties of 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?
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 has a molecular weight of 509.01 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156847509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).