1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea

C21H28N10S — CID 19445910

IUPAC1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)Nc3cnn(Cc4cnn(CC)c4C)c3)cn2)c1C
InChIInChI=1S/C21H28N10S/c1-5-30-15(3)17(7-24-30)11-28-13-19(9-22-28)26-21(32)27-20-10-23-29(14-20)12-18-8-25-31(6-2)16(18)4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,26,27,32)
InChIKeyZYXZOINLCYIXJS-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.03
Rot. Bonds8

About 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea

1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445910) has the molecular formula C21H28N10S and a molecular weight of 452.59 g/mol. Its IUPAC name is 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID19445910
Molecular FormulaC21H28N10S
Molecular Weight452.59 g/mol
Exact Mass452.22
IUPAC Name1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)Nc3cnn(Cc4cnn(CC)c4C)c3)cn2)c1C
InChIInChI=1S/C21H28N10S/c1-5-30-15(3)17(7-24-30)11-28-13-19(9-22-28)26-21(32)27-20-10-23-29(14-20)12-18-8-25-31(6-2)16(18)4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,26,27,32)
InChIKeyZYXZOINLCYIXJS-UHFFFAOYSA-N
XLogP3.03
TPSA95.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445881
1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445884
1-(2-ethoxyphenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445890
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334410
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19572831
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
CID 19325091
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445725
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401581
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 19475757

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 19445910) is 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is CCn1ncc(Cn2cc(NC(=S)Nc3cnn(Cc4cnn(CC)c4C)c3)cn2)c1C.
What is the InChIKey of 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is ZYXZOINLCYIXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N10S/c1-5-30-15(3)17(7-24-30)11-28-13-19(9-22-28)26-21(32)27-20-10-23-29(14-20)12-18-8-25-31(6-2)16(18)4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,26,27,32).
What are the key properties of 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 452.59 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).