ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C22H24N4O3S — CID 100665432

IUPACethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCCOC(=O)[C@@H](NC(=O)c1scnc1C1CC1)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H24N4O3S/c1-4-29-22(28)19(24-21(27)20-18(15-10-11-15)23-12-30-20)17-13(2)25-26(14(17)3)16-8-6-5-7-9-16/h5-9,12,15,19H,4,10-11H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyFQHLIJCZZYCCON-IBGZPJMESA-N
MW424.53 g/mol
LogP3.86
Rot. Bonds7

About ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 100665432) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID100665432
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Nameethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCCOC(=O)[C@@H](NC(=O)c1scnc1C1CC1)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C22H24N4O3S/c1-4-29-22(28)19(24-21(27)20-18(15-10-11-15)23-12-30-20)17-13(2)25-26(14(17)3)16-8-6-5-7-9-16/h5-9,12,15,19H,4,10-11H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyFQHLIJCZZYCCON-IBGZPJMESA-N
XLogP3.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methoxybenzoyl)amino]acetate
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CID 100680123
ethyl (2R)-2-[(3-bromofuran-2-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 100640859
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ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
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ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
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CID 126773080
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
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N-(2-amino-1-cyclopropylethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119612944
[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 55553271
N-cycloheptyl-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9268507
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 100665432) is ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is CCOC(=O)[C@@H](NC(=O)c1scnc1C1CC1)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is FQHLIJCZZYCCON-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-29-22(28)19(24-21(27)20-18(15-10-11-15)23-12-30-20)17-13(2)25-26(14(17)3)16-8-6-5-7-9-16/h5-9,12,15,19H,4,10-11H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 424.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 100665432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).