N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C8H9BrF3N3O — CID 68523639

IUPACN-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCCCBr)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H9BrF3N3O/c9-2-1-3-13-7(16)5-4-6(15-14-5)8(10,11)12/h4H,1-3H2,(H,13,16)(H,14,15)
InChIKeyFHJHEWZNBQVRCM-UHFFFAOYSA-N
MW300.08 g/mol
LogP1.94
Rot. Bonds4

About N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 68523639) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID68523639
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC NameN-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCCCBr)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H9BrF3N3O/c9-2-1-3-13-7(16)5-4-6(15-14-5)8(10,11)12/h4H,1-3H2,(H,13,16)(H,14,15)
InChIKeyFHJHEWZNBQVRCM-UHFFFAOYSA-N
XLogP1.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 852807
5-methyl-N-(6-sulfanylhexyl)-1H-pyrazole-3-carboxamide
CID 127027020
N-cyclopentyl-5-methyl-1H-pyrazole-3-carboxamide
CID 53017399
N-{[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25130209
N,N-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 1229878
N3,N5-dimethyl-1H-pyrazole-3,5-dicarboxamide
CID 85679562
1-Ethyl-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine
CID 53017422
N-(3-methanesulfonylprop-2-en-1-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 139018688
(4-fluoropiperidin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 172435434
3-Methyl-N-(propan-2-YL)-1H-pyrazole-5-carboxamide
CID 53017378
5-methyl-N-[(3S,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 129535143
N,5-Dimethyl-1H-pyrazole-3-carboxamide
CID 12109023

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 68523639) is N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is O=C(NCCCBr)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is FHJHEWZNBQVRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c9-2-1-3-13-7(16)5-4-6(15-14-5)8(10,11)12/h4H,1-3H2,(H,13,16)(H,14,15).
What are the key properties of N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 300.08 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 68523639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).