N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide

C18H21FN4O3S — CID 9153502

IUPACN-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3S/c1-12-17(13(2)23(22-12)16-7-8-27(25,26)11-16)10-20-21-18(24)9-14-3-5-15(19)6-4-14/h3-6,10,16H,7-9,11H2,1-2H3,(H,21,24)/b20-10-/t16-/m1/s1
InChIKeyNTNOYPZEPHDRBU-HSGPEQJXSA-N
MW392.46 g/mol
LogP1.69
Rot. Bonds5

About N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 9153502) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID9153502
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC NameN-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3S/c1-12-17(13(2)23(22-12)16-7-8-27(25,26)11-16)10-20-21-18(24)9-14-3-5-15(19)6-4-14/h3-6,10,16H,7-9,11H2,1-2H3,(H,21,24)/b20-10-/t16-/m1/s1
InChIKeyNTNOYPZEPHDRBU-HSGPEQJXSA-N
XLogP1.69
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
(2S)-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9154538
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9352742
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
CID 9144023
1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-pentylthiourea
CID 9155115
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9146022
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 9145799

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 9153502) is N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is NTNOYPZEPHDRBU-HSGPEQJXSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-12-17(13(2)23(22-12)16-7-8-27(25,26)11-16)10-20-21-18(24)9-14-3-5-15(19)6-4-14/h3-6,10,16H,7-9,11H2,1-2H3,(H,21,24)/b20-10-/t16-/m1/s1.
What are the key properties of N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 392.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9153502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).