1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea

C27H27N9O2S — CID 135230309

IUPAC1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csnn2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H27N9O2S/c1-18-24(20-13-28-34(2)14-20)32-36(22-11-7-4-8-12-22)26(18)30-27(37)29-23-16-35(15-21-17-39-33-31-21)38-25(23)19-9-5-3-6-10-19/h3-14,17,23,25H,15-16H2,1-2H3,(H2,29,30,37)/t23-,25+/m1/s1
InChIKeyRMGAWZOHXAXAFO-NOZRDPDXSA-N
MW541.64 g/mol
LogP4.11
Rot. Bonds7

About 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea

1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135230309) has the molecular formula C27H27N9O2S and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea
PubChem CID135230309
Molecular FormulaC27H27N9O2S
Molecular Weight541.64 g/mol
Exact Mass541.20
IUPAC Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csnn2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H27N9O2S/c1-18-24(20-13-28-34(2)14-20)32-36(22-11-7-4-8-12-22)26(18)30-27(37)29-23-16-35(15-21-17-39-33-31-21)38-25(23)19-9-5-3-6-10-19/h3-14,17,23,25H,15-16H2,1-2H3,(H2,29,30,37)/t23-,25+/m1/s1
InChIKeyRMGAWZOHXAXAFO-NOZRDPDXSA-N
XLogP4.11
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(4R,5S)-2-ethyl-5-phenyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135230656
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea
CID 130355187
1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135226228
N-[(4R,5S)-2-ethyl-5-phenyl-1,2-oxazolidin-4-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 157131049
1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355241
1-[(4R)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 145229098
1-[(3S,4R)-1-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359414
1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355286
1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495227
1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495184
1-[(1R,2S)-2-(3,4-dihydroxyphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355261
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 135230380

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea?
The IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea (CID 135230309) is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea.
What is the SMILES notation for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea?
The canonical SMILES for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2csnn2)O[C@H]1c1ccccc1.
What is the InChIKey of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea?
The InChIKey is RMGAWZOHXAXAFO-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H27N9O2S/c1-18-24(20-13-28-34(2)14-20)32-36(22-11-7-4-8-12-22)26(18)30-27(37)29-23-16-35(15-21-17-39-33-31-21)38-25(23)19-9-5-3-6-10-19/h3-14,17,23,25H,15-16H2,1-2H3,(H2,29,30,37)/t23-,25+/m1/s1.
What are the key properties of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea?
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 541.64 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135230309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).