N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C18H21N5OS — CID 134140757

IUPACN-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C18H21N5OS/c1-12(2)9-16-15(11-23(22-16)18-20-7-8-25-18)17(24)21-10-13-3-5-14(19)6-4-13/h3-8,11-12H,9-10,19H2,1-2H3,(H,21,24)
InChIKeyTYHAXOKRQJCCIB-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.04
Rot. Bonds6

About N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 134140757) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID134140757
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C18H21N5OS/c1-12(2)9-16-15(11-23(22-16)18-20-7-8-25-18)17(24)21-10-13-3-5-14(19)6-4-13/h3-8,11-12H,9-10,19H2,1-2H3,(H,21,24)
InChIKeyTYHAXOKRQJCCIB-UHFFFAOYSA-N
XLogP3.04
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-(1,3-Thiazol-2-Yl)urea
CID 51035417
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 661004
N-(3-hydroxypropyl)-5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 9953357
5-Trifluoromethyl-1-[4-(3-trifluoromethyl-phenyl)-thiazol-2-yl]-1H-pyrazole-4-carboxylic acid (3-diethylamino-propyl)-amide
CID 10369377
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-pyrazol-1-ylbenzamide
CID 46186204
3-[[4-methyl-5-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]carbamoylamino]-N-(3-methyl-2H-pyrrol-5-yl)propanamide
CID 58532021
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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
CID 59481311
5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 60207837
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221754
2-[5-Methyl-4-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049597
1,3-diphenyl-N-1,3-thiazol-2-yl-1H-pyrazole-4-carboxamide
CID 882594

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 134140757) is N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is CC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1ccc(N)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is TYHAXOKRQJCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12(2)9-16-15(11-23(22-16)18-20-7-8-25-18)17(24)21-10-13-3-5-14(19)6-4-13/h3-8,11-12H,9-10,19H2,1-2H3,(H,21,24).
What are the key properties of N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 355.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-(2-methylpropyl)-1-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 134140757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).