1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea

C19H26N4O3S — CID 124852553

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea
SMILESCc1cn([C@@H](C)c2ccccc2)nc1NC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C19H26N4O3S/c1-14-13-23(15(2)17-6-4-3-5-7-17)22-18(14)21-19(24)20-12-16-8-10-27(25,26)11-9-16/h3-7,13,15-16H,8-12H2,1-2H3,(H2,20,21,22,24)/t15-/m0/s1
InChIKeyVBXUSCYJHRELHH-HNNXBMFYSA-N
MW390.51 g/mol
LogP2.75
Rot. Bonds5

About 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea

1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea (PubChem CID 124852553) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea
PubChem CID124852553
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea
SMILESCc1cn([C@@H](C)c2ccccc2)nc1NC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C19H26N4O3S/c1-14-13-23(15(2)17-6-4-3-5-7-17)22-18(14)21-19(24)20-12-16-8-10-27(25,26)11-9-16/h3-7,13,15-16H,8-12H2,1-2H3,(H2,20,21,22,24)/t15-/m0/s1
InChIKeyVBXUSCYJHRELHH-HNNXBMFYSA-N
XLogP2.75
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea with MolForge

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Related Compounds

N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1,1-dioxothiolane-3-carboxamide
CID 45852873
N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-2-ethylsulfonylacetamide
CID 51130293
1-(cyclopropylmethyl)-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea
CID 124844287
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-methyl-2,3-dihydroindole-1-carboxamide
CID 127926937
(4aR*,7aS*)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 133121824
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 122430390
N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide
CID 173159273
N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(methylsulfonyl)acetamide
CID 46982293
1-(1-Benzylpyrazol-3-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
CID 60489289
1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide
CID 60611469
N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-3-(2-methylpropylsulfonyl)propanamide
CID 60611516
N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-3-methylsulfonylpropanamide
CID 60611756

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea (CID 124852553) is 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea is Cc1cn([C@@H](C)c2ccccc2)nc1NC(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea?
The InChIKey is VBXUSCYJHRELHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-14-13-23(15(2)17-6-4-3-5-7-17)22-18(14)21-19(24)20-12-16-8-10-27(25,26)11-9-16/h3-7,13,15-16H,8-12H2,1-2H3,(H2,20,21,22,24)/t15-/m0/s1.
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea?
1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea has a molecular weight of 390.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]-3-[4-methyl-1-[(1S)-1-phenylethyl]pyrazol-3-yl]urea is sourced from PubChem (CID 124852553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).