tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate

C22H28FN5O5S — CID 171806998

IUPACtert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C2CN(C(=O)OC(C)(C)C)CCO2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O5S/c1-5-31-20(29)25-19(34)24-18-16(13-6-8-14(23)9-7-13)17(26-27-18)15-12-28(10-11-32-15)21(30)33-22(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H3,24,25,26,27,29,34)
InChIKeyORMDOTUIYAZSPX-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate

tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate (PubChem CID 171806998) has the molecular formula C22H28FN5O5S and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
PubChem CID171806998
Molecular FormulaC22H28FN5O5S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Nametert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
SMILESCCOC(=O)NC(=S)Nc1n[nH]c(C2CN(C(=O)OC(C)(C)C)CCO2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O5S/c1-5-31-20(29)25-19(34)24-18-16(13-6-8-14(23)9-7-13)17(26-27-18)15-12-28(10-11-32-15)21(30)33-22(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H3,24,25,26,27,29,34)
InChIKeyORMDOTUIYAZSPX-UHFFFAOYSA-N
XLogP3.97
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(4-fluoroanilino)-1H-pyrazol-5-yl]phenyl]morpholine-4-carboxylic acid
CID 89690838
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(phenylmethoxymethyl)-1H-pyrazol-3-yl]urea
CID 156252345
[(3R,5R)-5-[3-[[(3R)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141160
[5-[3-[[3-[(2-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169142050
[(3S,5S)-5-[3-[[(3R)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169143520
[(3R,5R)-5-[3-[[(3S)-3-[(2-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 170105936
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
ethyl N-[[4-(4-chloro-3,5-difluorophenyl)-5-(oxan-2-yl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
CID 171806912
1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
CID 171807051
tert-butyl 2-[8-(4-fluorophenyl)-4-oxo-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-7-yl]morpholine-4-carboxylate
CID 171807107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate (CID 171806998) is tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate is CCOC(=O)NC(=S)Nc1n[nH]c(C2CN(C(=O)OC(C)(C)C)CCO2)c1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate?
The InChIKey is ORMDOTUIYAZSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O5S/c1-5-31-20(29)25-19(34)24-18-16(13-6-8-14(23)9-7-13)17(26-27-18)15-12-28(10-11-32-15)21(30)33-22(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H3,24,25,26,27,29,34).
What are the key properties of tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate?
tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(ethoxycarbonylcarbamothioylamino)-4-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate is sourced from PubChem (CID 171806998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).