ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate

C21H25N5O3S — CID 57328694

IUPACethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H25N5O3S/c1-5-29-18(27)12-14-6-8-15(9-7-14)26-17(13-16(25-26)21(2,3)4)23-19(28)24-20-22-10-11-30-20/h6-11,13H,5,12H2,1-4H3,(H2,22,23,24,28)
InChIKeyFQMCYRFTDPSQKH-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.38
Rot. Bonds6

About ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate

ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate (PubChem CID 57328694) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
PubChem CID57328694
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Nameethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H25N5O3S/c1-5-29-18(27)12-14-6-8-15(9-7-14)26-17(13-16(25-26)21(2,3)4)23-19(28)24-20-22-10-11-30-20/h6-11,13H,5,12H2,1-4H3,(H2,22,23,24,28)
InChIKeyFQMCYRFTDPSQKH-UHFFFAOYSA-N
XLogP4.38
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-{5-[({4-[2-(Benzyloxy)ethyl]-1,3-Thiazol-2-Yl}carbamoyl)amino]-3-Tert-Butyl-1h-Pyrazol-1-Yl}phenyl)acetic Acid
CID 51035418
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-{4-[2-(Pyridin-4-Ylmethoxy)ethyl]-1,3-Thiazol-2-Yl}urea
CID 51035420
(4-{3-Tert-Butyl-5-[(1,3-Thiazol-2-Ylcarbamoyl)amino]-1h-Pyrazol-1-Yl}phenyl)acetic Acid
CID 51035421
Thiazole-urea, 11
CID 70701953
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-{4-[2-(Pyridin-3-Ylmethoxy)ethyl]-1,3-Thiazol-2-Yl}urea
CID 53470402
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea
CID 72721107
[4-(2-{2-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-carbamic acid ethyl ester
CID 147745217
Cyclopropanecarboxylic acid [4-(2-{2-[3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}ethyl)-pyridin-2-yl]-amide
CID 148109386
Cyclobutanecarboxylic acid [4-(2-{2-[3-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-amide
CID 148382684
N-{4-[2-(2-{3-[5-(3-Methyl-oxetan-3-yl)-2-p-tolyl-2H-pyrazol-3-yl]-ureido}-thiazo-5-yl)-ethyl]-pyridin-2-yl}-acetamide
CID 148951260
[4-(2-{2-[3-(5-tert-Buty-2-isopropyl-2H-pyrazol-3-yl)-ureido]-thiazol-5-yl}-ethyl)-pyridin-2-yl]-carbamic acid ethyl ester
CID 150036815

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate (CID 57328694) is ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1.
What is the InChIKey of ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate?
The InChIKey is FQMCYRFTDPSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-5-29-18(27)12-14-6-8-15(9-7-14)26-17(13-16(25-26)21(2,3)4)23-19(28)24-20-22-10-11-30-20/h6-11,13H,5,12H2,1-4H3,(H2,22,23,24,28).
What are the key properties of ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate?
ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate has a molecular weight of 427.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetate is sourced from PubChem (CID 57328694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).