N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C24H25N5O2 — CID 25388353

IUPACN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESC[C@H](NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H25N5O2/c1-18(19-7-9-21(10-8-19)28-16-14-25-17-28)26-23(30)11-12-24(31)29-15-13-22(27-29)20-5-3-2-4-6-20/h2-10,14,16-18H,11-13,15H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyDMTYVRXLRCXNNP-SFHVURJKSA-N
MW415.50 g/mol
LogP3.47
Rot. Bonds7

About N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 25388353) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID25388353
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESC[C@H](NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H25N5O2/c1-18(19-7-9-21(10-8-19)28-16-14-25-17-28)26-23(30)11-12-24(31)29-15-13-22(27-29)20-5-3-2-4-6-20/h2-10,14,16-18H,11-13,15H2,1H3,(H,26,30)/t18-/m0/s1
InChIKeyDMTYVRXLRCXNNP-SFHVURJKSA-N
XLogP3.47
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51164409
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 27812555
N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 42887582
4-oxo-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55867468
N-(5-methylhexan-2-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 134035790
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 18112952
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 40718358
3-(furan-2-yl)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 35799098
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 25388353) is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is C[C@H](NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is DMTYVRXLRCXNNP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-18(19-7-9-21(10-8-19)28-16-14-25-17-28)26-23(30)11-12-24(31)29-15-13-22(27-29)20-5-3-2-4-6-20/h2-10,14,16-18H,11-13,15H2,1H3,(H,26,30)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 415.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 25388353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).