N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C18H23N3O2 — CID 95628026

IUPACN-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESCC[C@@H]1C[C@@H]1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C18H23N3O2/c1-2-13-12-16(13)19-17(22)8-9-18(23)21-11-10-15(20-21)14-6-4-3-5-7-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,22)/t13-,16+/m1/s1
InChIKeyFRWKHTWIYDELLQ-CJNGLKHVSA-N
MW313.40 g/mol
LogP2.32
Rot. Bonds6

About N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 95628026) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID95628026
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESCC[C@@H]1C[C@@H]1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C18H23N3O2/c1-2-13-12-16(13)19-17(22)8-9-18(23)21-11-10-15(20-21)14-6-4-3-5-7-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,22)/t13-,16+/m1/s1
InChIKeyFRWKHTWIYDELLQ-CJNGLKHVSA-N
XLogP2.32
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[2-(trifluoromethyl)cyclohexyl]butanamide
CID 43047747
N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51161883
N-[2-(diethylamino)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55346332
N-(5-methylhexan-2-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 134035790
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
N-[1-(4-ethylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51164409
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 30236494
N-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]benzamide
CID 30656166
1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea
CID 24644050
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 55782526

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 95628026) is N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is CC[C@@H]1C[C@@H]1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is FRWKHTWIYDELLQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-13-12-16(13)19-17(22)8-9-18(23)21-11-10-15(20-21)14-6-4-3-5-7-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,22)/t13-,16+/m1/s1.
What are the key properties of N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 313.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 95628026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).