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

C22H23F3N4O2S — CID 171807051

IUPAC1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
SMILESCCOCNC(=S)Nc1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H23F3N4O2S/c1-3-30-12-26-22(32)27-21-18(15-9-16(23)19(25)17(24)10-15)20(28-29-21)13(2)31-11-14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3,(H3,26,27,28,29,32)
InChIKeyNKRYQFQZGKGIFL-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.05
Rot. Bonds9

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

1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea (PubChem CID 171807051) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
PubChem CID171807051
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
SMILESCCOCNC(=S)Nc1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H23F3N4O2S/c1-3-30-12-26-22(32)27-21-18(15-9-16(23)19(25)17(24)10-15)20(28-29-21)13(2)31-11-14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3,(H3,26,27,28,29,32)
InChIKeyNKRYQFQZGKGIFL-UHFFFAOYSA-N
XLogP5.05
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.05
H-Bond Donors ≤ 53
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
2-methylsulfanyl-7-[(1S)-1-phenylmethoxyethyl]-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806551
2-methylsulfanyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806552
3-(ethoxymethyl)-1-ethyl-1-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
CID 171806591
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
7-(1-phenylmethoxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806708
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
2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807015
5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
CID 171807085
7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807138

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The IUPAC name of 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea (CID 171807051) is 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea is CCOCNC(=S)Nc1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The InChIKey is NKRYQFQZGKGIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-3-30-12-26-22(32)27-21-18(15-9-16(23)19(25)17(24)10-15)20(28-29-21)13(2)31-11-14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3,(H3,26,27,28,29,32).
What are the key properties of 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea has a molecular weight of 464.51 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea is sourced from PubChem (CID 171807051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).