2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide

C15H12ClF3N4O3 — CID 52941466

IUPAC2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C15H12ClF3N4O3/c1-7(12(24)14(26)22-10-5-6-20-23-10)21-13(25)8-3-2-4-9(11(8)16)15(17,18)19/h2-7H,1H3,(H,21,25)(H2,20,22,23,26)
InChIKeyIGBRTMNMZLDZHD-UHFFFAOYSA-N
MW388.73 g/mol
LogP2.41
Rot. Bonds5

About 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 52941466) has the molecular formula C15H12ClF3N4O3 and a molecular weight of 388.73 g/mol. Its IUPAC name is 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID52941466
Molecular FormulaC15H12ClF3N4O3
Molecular Weight388.73 g/mol
Exact Mass388.06
IUPAC Name2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C15H12ClF3N4O3/c1-7(12(24)14(26)22-10-5-6-20-23-10)21-13(25)8-3-2-4-9(11(8)16)15(17,18)19/h2-7H,1H3,(H,21,25)(H2,20,22,23,26)
InChIKeyIGBRTMNMZLDZHD-UHFFFAOYSA-N
XLogP2.41
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide (CID 52941466) is 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide is CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is IGBRTMNMZLDZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3/c1-7(12(24)14(26)22-10-5-6-20-23-10)21-13(25)8-3-2-4-9(11(8)16)15(17,18)19/h2-7H,1H3,(H,21,25)(H2,20,22,23,26).
What are the key properties of 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 388.73 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3,4-dioxo-4-(1H-pyrazol-5-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52941466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).