1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide

C14H17F3N4O2 — CID 86930566

IUPAC1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCCCOCC(F)(F)F)c1-n1cccc1
InChIInChI=1S/C14H17F3N4O2/c1-20-13(21-6-2-3-7-21)11(9-19-20)12(22)18-5-4-8-23-10-14(15,16)17/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,18,22)
InChIKeySHEWIIOCOKGFGM-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.91
Rot. Bonds7

About 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide

1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide (PubChem CID 86930566) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide
PubChem CID86930566
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCCCOCC(F)(F)F)c1-n1cccc1
InChIInChI=1S/C14H17F3N4O2/c1-20-13(21-6-2-3-7-21)11(9-19-20)12(22)18-5-4-8-23-10-14(15,16)17/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,18,22)
InChIKeySHEWIIOCOKGFGM-UHFFFAOYSA-N
XLogP1.91
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
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-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide (CID 86930566) is 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)NCCCOCC(F)(F)F)c1-n1cccc1.
What is the InChIKey of 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide?
The InChIKey is SHEWIIOCOKGFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-20-13(21-6-2-3-7-21)11(9-19-20)12(22)18-5-4-8-23-10-14(15,16)17/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,18,22).
What are the key properties of 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide?
1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide has a molecular weight of 330.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pyrrol-1-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86930566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).