1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide

C18H16F3N5O — CID 55834000

IUPAC1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide
SMILESO=C(NCCNc1ncccc1C(F)(F)F)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)14-7-4-9-22-16(14)23-10-11-24-17(27)15-8-12-26(25-15)13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,22,23)(H,24,27)
InChIKeyCEQPMYZNKQHCOG-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.13
Rot. Bonds6

About 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide

1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide (PubChem CID 55834000) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide
PubChem CID55834000
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide
SMILESO=C(NCCNc1ncccc1C(F)(F)F)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H16F3N5O/c19-18(20,21)14-7-4-9-22-16(14)23-10-11-24-17(27)15-8-12-26(25-15)13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,22,23)(H,24,27)
InChIKeyCEQPMYZNKQHCOG-UHFFFAOYSA-N
XLogP3.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide (CID 55834000) is 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide is O=C(NCCNc1ncccc1C(F)(F)F)c1ccn(-c2ccccc2)n1.
What is the InChIKey of 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide?
The InChIKey is CEQPMYZNKQHCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c19-18(20,21)14-7-4-9-22-16(14)23-10-11-24-17(27)15-8-12-26(25-15)13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,22,23)(H,24,27).
What are the key properties of 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide?
1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide has a molecular weight of 375.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 55834000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).