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

C26H35F3N4O2S — CID 171807111

IUPACethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
SMILESCC.CC.CCOCNC(=S)Nc1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H23F3N4O2S.2C2H6/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;2*1-2/h4-10,13H,3,11-12H2,1-2H3,(H3,26,27,28,29,32);2*1-2H3
InChIKeyGLTPXIBTDZQQPN-UHFFFAOYSA-N
MW524.65 g/mol
LogP7.10
Rot. Bonds9

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

ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea (PubChem CID 171807111) has the molecular formula C26H35F3N4O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea.

Molecular Properties

Compound Nameethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
PubChem CID171807111
Molecular FormulaC26H35F3N4O2S
Molecular Weight524.65 g/mol
Exact Mass524.24
IUPAC Nameethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea
SMILESCC.CC.CCOCNC(=S)Nc1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H23F3N4O2S.2C2H6/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;2*1-2/h4-10,13H,3,11-12H2,1-2H3,(H3,26,27,28,29,32);2*1-2H3
InChIKeyGLTPXIBTDZQQPN-UHFFFAOYSA-N
XLogP7.10
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 57.10
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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Frequently Asked Questions

What is the IUPAC name of ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The IUPAC name of ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea (CID 171807111) is ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea.
What is the SMILES notation for ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The canonical SMILES for ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea is CC.CC.CCOCNC(=S)Nc1n[nH]c(C(C)OCc2ccccc2)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
The InChIKey is GLTPXIBTDZQQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S.2C2H6/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;2*1-2/h4-10,13H,3,11-12H2,1-2H3,(H3,26,27,28,29,32);2*1-2H3.
What are the key properties of ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea?
ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea has a molecular weight of 524.65 g/mol, XLogP of 7.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(ethoxymethyl)-3-[5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl]thiourea is sourced from PubChem (CID 171807111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).