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

C16H14ClF3N4O3 — CID 52941469

IUPAC2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide
SMILESCCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
InChIKeyVKQOQWWJCCFELL-UHFFFAOYSA-N
MW402.76 g/mol
LogP2.80
Rot. Bonds6

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

2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 52941469) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID52941469
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide
SMILESCCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
InChIKeyVKQOQWWJCCFELL-UHFFFAOYSA-N
XLogP2.80
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide (CID 52941469) is 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide is CCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is VKQOQWWJCCFELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27).
What are the key properties of 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 402.76 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1,2-dioxo-1-(1H-pyrazol-5-ylamino)pentan-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52941469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).