N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide

C13H21N3O3S — CID 70710324

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide
SMILESCCN(C(=O)CCCc1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N3O3S/c1-2-16(12-6-7-20(18,19)10-12)13(17)5-3-4-11-8-14-15-9-11/h8-9,12H,2-7,10H2,1H3,(H,14,15)
InChIKeySCTHSBQTOMILKI-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.77
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide (PubChem CID 70710324) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide
PubChem CID70710324
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide
SMILESCCN(C(=O)CCCc1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N3O3S/c1-2-16(12-6-7-20(18,19)10-12)13(17)5-3-4-11-8-14-15-9-11/h8-9,12H,2-7,10H2,1H3,(H,14,15)
InChIKeySCTHSBQTOMILKI-UHFFFAOYSA-N
XLogP0.77
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 110673907
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-(1H-indol-3-yl)butanamide
CID 8890878
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide
CID 134028550
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120608067
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110685697

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide (CID 70710324) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide is CCN(C(=O)CCCc1cn[nH]c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide?
The InChIKey is SCTHSBQTOMILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-16(12-6-7-20(18,19)10-12)13(17)5-3-4-11-8-14-15-9-11/h8-9,12H,2-7,10H2,1H3,(H,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide has a molecular weight of 299.40 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide is sourced from PubChem (CID 70710324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).