1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea

C18H24N4O3S — CID 118791172

IUPAC1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea
SMILESCCO[C@H]1COC[C@@H]1NC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
InChIInChI=1S/C18H24N4O3S/c1-4-25-15-10-24-9-14(15)20-18(23)19-13-7-5-6-8-16(13)26-17-11(2)21-22-12(17)3/h5-8,14-15H,4,9-10H2,1-3H3,(H,21,22)(H2,19,20,23)/t14-,15-/m0/s1
InChIKeyXCRUXRCMJLTNBP-GJZGRUSLSA-N
MW376.48 g/mol
LogP3.10
Rot. Bonds6

About 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea

1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea (PubChem CID 118791172) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea.

Molecular Properties

Compound Name1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea
PubChem CID118791172
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea
SMILESCCO[C@H]1COC[C@@H]1NC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
InChIInChI=1S/C18H24N4O3S/c1-4-25-15-10-24-9-14(15)20-18(23)19-13-7-5-6-8-16(13)26-17-11(2)21-22-12(17)3/h5-8,14-15H,4,9-10H2,1-3H3,(H,21,22)(H2,19,20,23)/t14-,15-/m0/s1
InChIKeyXCRUXRCMJLTNBP-GJZGRUSLSA-N
XLogP3.10
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-difluorophenyl)-3-(4-ethoxyoxolan-3-yl)urea
CID 156608000
1-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-(3-methoxy-4-methylphenyl)urea
CID 118778137
1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454009
N-[5-[[(3S,4R)-4-ethoxyoxolan-3-yl]carbamoylamino]-2-methylphenyl]cyclopentanecarboxamide
CID 118767991
3-amino-N-[(3R,4S)-4-ethoxyoxolan-3-yl]-1H-1,2,4-triazole-5-carboxamide
CID 133134619
1-(2-cyclohexyl-5-methylpyrazol-3-yl)-3-(4-ethoxyoxolan-3-yl)urea
CID 156607637
2-[[(3R,4S)-4-ethoxyoxolan-3-yl]amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 166235707
4-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-methylbenzamide
CID 122559839
1-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 118771882
N-[(3R,4S)-4-ethoxyoxolan-3-yl]-1-benzothiophene-2-carboxamide
CID 133121701
N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-methyl-1-benzofuran-2-carboxamide
CID 50949241
N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 50981113

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea?
The IUPAC name of 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea (CID 118791172) is 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea.
What is the SMILES notation for 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea?
The canonical SMILES for 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea is CCO[C@H]1COC[C@@H]1NC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C.
What is the InChIKey of 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea?
The InChIKey is XCRUXRCMJLTNBP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-4-25-15-10-24-9-14(15)20-18(23)19-13-7-5-6-8-16(13)26-17-11(2)21-22-12(17)3/h5-8,14-15H,4,9-10H2,1-3H3,(H,21,22)(H2,19,20,23)/t14-,15-/m0/s1.
What are the key properties of 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea?
1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea has a molecular weight of 376.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea is sourced from PubChem (CID 118791172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).