4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

C9H9BrF3N3O — CID 154748409

IUPAC4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESC=CCN(CC(F)(F)F)C(=O)c1[nH]ncc1Br
InChIInChI=1S/C9H9BrF3N3O/c1-2-3-16(5-9(11,12)13)8(17)7-6(10)4-14-15-7/h2,4H,1,3,5H2,(H,14,15)
InChIKeyCLTALJMJNUTTLR-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.36
Rot. Bonds4

About 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (PubChem CID 154748409) has the molecular formula C9H9BrF3N3O and a molecular weight of 312.09 g/mol. Its IUPAC name is 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
PubChem CID154748409
Molecular FormulaC9H9BrF3N3O
Molecular Weight312.09 g/mol
Exact Mass310.99
IUPAC Name4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESC=CCN(CC(F)(F)F)C(=O)c1[nH]ncc1Br
InChIInChI=1S/C9H9BrF3N3O/c1-2-3-16(5-9(11,12)13)8(17)7-6(10)4-14-15-7/h2,4H,1,3,5H2,(H,14,15)
InChIKeyCLTALJMJNUTTLR-UHFFFAOYSA-N
XLogP2.36
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-1H-pyrazol-5-yl)-morpholin-4-ylmethanone
CID 35527352
4-bromo-N-[2-(dimethylamino)ethyl]-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide
CID 72003788
4-bromo-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
CID 72128476
(4-bromo-1H-pyrazol-5-yl)-(3,3-difluoroazetidin-1-yl)methanone
CID 142620605
4-bromo-N-(cyclobutylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 71922565
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide
CID 107491631
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 107492411
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide
CID 107493180
N-(2-aminoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 107493457
N-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 126770547
N-(3,3-difluorobutan-2-yl)-1H-pyrazole-5-carboxamide
CID 126793928
4-bromo-N-(1-fluoropropan-2-yl)-1H-pyrazole-5-carboxamide
CID 126988714

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (CID 154748409) is 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is C=CCN(CC(F)(F)F)C(=O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CLTALJMJNUTTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N3O/c1-2-3-16(5-9(11,12)13)8(17)7-6(10)4-14-15-7/h2,4H,1,3,5H2,(H,14,15).
What are the key properties of 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 312.09 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 154748409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).