4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide

C16H18F2N4O2 — CID 143263850

IUPAC4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide
SMILESCCCNC(=O)c1[nH]ncc1NC(=O)C1=C(CF)C=CCC=C1F
InChIInChI=1S/C16H18F2N4O2/c1-2-7-19-16(24)14-12(9-20-22-14)21-15(23)13-10(8-17)5-3-4-6-11(13)18/h3,5-6,9H,2,4,7-8H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyPSBZLIFKEGPNKK-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.57
Rot. Bonds6

About 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide

4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide (PubChem CID 143263850) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide
PubChem CID143263850
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide
SMILESCCCNC(=O)c1[nH]ncc1NC(=O)C1=C(CF)C=CCC=C1F
InChIInChI=1S/C16H18F2N4O2/c1-2-7-19-16(24)14-12(9-20-22-14)21-15(23)13-10(8-17)5-3-4-6-11(13)18/h3,5-6,9H,2,4,7-8H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyPSBZLIFKEGPNKK-UHFFFAOYSA-N
XLogP2.57
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide (CID 143263850) is 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide is CCCNC(=O)c1[nH]ncc1NC(=O)C1=C(CF)C=CCC=C1F.
What is the InChIKey of 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide?
The InChIKey is PSBZLIFKEGPNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-2-7-19-16(24)14-12(9-20-22-14)21-15(23)13-10(8-17)5-3-4-6-11(13)18/h3,5-6,9H,2,4,7-8H2,1H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide?
4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-fluoro-2-(fluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]amino]-N-propyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 143263850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).