N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride

C19H18ClF6N5OS — CID 45262012

IUPACN-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.NCCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C19H17F6N5OS.ClH/c20-18(21,22)12-5-3-4-11(8-12)14-10-32-17(29-14)30-15(19(23,24)25)13(9-28-30)16(31)27-7-2-1-6-26;/h3-5,8-10H,1-2,6-7,26H2,(H,27,31);1H
InChIKeyBXLKUPRPSVAVQD-UHFFFAOYSA-N
MW513.90 g/mol
LogP4.92
Rot. Bonds7

About N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride

N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 45262012) has the molecular formula C19H18ClF6N5OS and a molecular weight of 513.90 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride
PubChem CID45262012
Molecular FormulaC19H18ClF6N5OS
Molecular Weight513.90 g/mol
Exact Mass513.08
IUPAC NameN-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.NCCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C19H17F6N5OS.ClH/c20-18(21,22)12-5-3-4-11(8-12)14-10-32-17(29-14)30-15(19(23,24)25)13(9-28-30)16(31)27-7-2-1-6-26;/h3-5,8-10H,1-2,6-7,26H2,(H,27,31);1H
InChIKeyBXLKUPRPSVAVQD-UHFFFAOYSA-N
XLogP4.92
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.90
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-Hydroxypropyl)-5-methyl-1-(4-(3-(trifluoromethyl)phenyl)thiazol-2-yl)-1H-pyrazole-4-carboxamide
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5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylic Acid
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CID 10369377
N-((1H-pyrazol-3-yl)methyl)-2-(1-(4-fluorobenzyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methylthiazole-5-carboxamide
CID 59481285
2-(1-(4-fluorobenzyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methyl-N-((1-methyl-1H-pyrazol-4-yl)methyl)thiazole-5-carboxamide
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1,3-diphenyl-N-1,3-thiazol-2-yl-1H-pyrazole-4-carboxamide
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1-(2-fluorophenyl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32069800
1-[5-Bromo-4-(3-trifluoromethyl-phenyl)-thiazol-2-yl]-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid (3-diethylamino-propyl)-amide
CID 9916695
5-Trifluoromethyl-1-[4-(3-trifluoromethyl-phenyl)-thiazol-2-yl]-1H-pyrazole-4-carboxylic acid (3-piperidin-1-yl-propyl)-amide
CID 10437052
N-(3-aminopropyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride
CID 19006069
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-anilino-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836262

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride (CID 45262012) is N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride is Cl.NCCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.
What is the InChIKey of N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is BXLKUPRPSVAVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N5OS.ClH/c20-18(21,22)12-5-3-4-11(8-12)14-10-32-17(29-14)30-15(19(23,24)25)13(9-28-30)16(31)27-7-2-1-6-26;/h3-5,8-10H,1-2,6-7,26H2,(H,27,31);1H.
What are the key properties of N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride?
N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 513.90 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-(trifluoromethyl)-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45262012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).