3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea

C24H27F3N4O2S — CID 171806591

IUPAC3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
SMILESCCOCNC(=S)N(CC)c1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H27F3N4O2S/c1-4-31(24(34)28-14-32-5-2)23-20(17-11-18(25)21(27)19(26)12-17)22(29-30-23)15(3)33-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3,(H,28,34)(H,29,30)
InChIKeyFMGXZBHCDPTNGB-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.47
Rot. Bonds10

About 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea

3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea (PubChem CID 171806591) has the molecular formula C24H27F3N4O2S and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
PubChem CID171806591
Molecular FormulaC24H27F3N4O2S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC Name3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
SMILESCCOCNC(=S)N(CC)c1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H27F3N4O2S/c1-4-31(24(34)28-14-32-5-2)23-20(17-11-18(25)21(27)19(26)12-17)22(29-30-23)15(3)33-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3,(H,28,34)(H,29,30)
InChIKeyFMGXZBHCDPTNGB-UHFFFAOYSA-N
XLogP5.47
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(phenylmethoxymethyl)-1H-pyrazol-3-yl]urea
CID 156252345
ethyl N-[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
CID 171806648
ethyl N-[[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
CID 171806676
ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
CID 171806912
tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
CID 171806998
1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
CID 171807051
ethyl N-[[[4-(4-fluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]amino]methylsulfonyl]carbamate
CID 177939774
ethyl N-[[[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]amino]methylsulfonyl]carbamate
CID 177939776
ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate
CID 171806908
ethyl N-[5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]carbamate;methanethioamide
CID 171806907
ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
CID 171807111

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The IUPAC name of 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea (CID 171806591) is 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea.
What is the SMILES notation for 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The canonical SMILES for 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea is CCOCNC(=S)N(CC)c1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The InChIKey is FMGXZBHCDPTNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2S/c1-4-31(24(34)28-14-32-5-2)23-20(17-11-18(25)21(27)19(26)12-17)22(29-30-23)15(3)33-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3,(H,28,34)(H,29,30).
What are the key properties of 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea has a molecular weight of 492.57 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea is sourced from PubChem (CID 171806591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).