3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one

C21H26N4O3 — CID 95221485

IUPAC3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCc1cn[nH]c1[C@H]1CCCN(C(=O)CCn2c(=O)oc3ccc(C)cc32)C1
InChIInChI=1S/C21H26N4O3/c1-3-15-12-22-23-20(15)16-5-4-9-24(13-16)19(26)8-10-25-17-11-14(2)6-7-18(17)28-21(25)27/h6-7,11-12,16H,3-5,8-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyCJRUKKLDXVGDBB-INIZCTEOSA-N
MW382.46 g/mol
LogP2.98
Rot. Bonds5

About 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one

3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 95221485) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID95221485
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCc1cn[nH]c1[C@H]1CCCN(C(=O)CCn2c(=O)oc3ccc(C)cc32)C1
InChIInChI=1S/C21H26N4O3/c1-3-15-12-22-23-20(15)16-5-4-9-24(13-16)19(26)8-10-25-17-11-14(2)6-7-18(17)28-21(25)27/h6-7,11-12,16H,3-5,8-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyCJRUKKLDXVGDBB-INIZCTEOSA-N
XLogP2.98
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 126466575
(2R)-1-methyl-4-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
CID 125023614
N,1-dimethyl-4-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
CID 110085995
[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 95212418
1-acetyl-N-methyl-4-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
CID 110085996
5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50954745
3-[3-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one
CID 56887047
3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 56911720
6-chloro-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 41075219
1-[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 95214259
N-[3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]acetamide
CID 70731856
3-amino-1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 171687293

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one (CID 95221485) is 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one is CCc1cn[nH]c1[C@H]1CCCN(C(=O)CCn2c(=O)oc3ccc(C)cc32)C1.
What is the InChIKey of 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is CJRUKKLDXVGDBB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-15-12-22-23-20(15)16-5-4-9-24(13-16)19(26)8-10-25-17-11-14(2)6-7-18(17)28-21(25)27/h6-7,11-12,16H,3-5,8-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one?
3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 382.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 95221485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).