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

C22H26N8S — CID 19344054

IUPAC1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)Nc3cnn(Cc4cccc(C)c4)c3)cn2)c1C
InChIInChI=1S/C22H26N8S/c1-4-30-17(3)19(9-25-30)13-29-15-21(11-24-29)27-22(31)26-20-10-23-28(14-20)12-18-7-5-6-16(2)8-18/h5-11,14-15H,4,12-13H2,1-3H3,(H2,26,27,31)
InChIKeyYWARCVZYZBAPFA-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.82
Rot. Bonds7

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

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19344054) has the molecular formula C22H26N8S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19344054
Molecular FormulaC22H26N8S
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC Name1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)Nc3cnn(Cc4cccc(C)c4)c3)cn2)c1C
InChIInChI=1S/C22H26N8S/c1-4-30-17(3)19(9-25-30)13-29-15-21(11-24-29)27-22(31)26-20-10-23-28(14-20)12-18-7-5-6-16(2)8-18/h5-11,14-15H,4,12-13H2,1-3H3,(H2,26,27,31)
InChIKeyYWARCVZYZBAPFA-UHFFFAOYSA-N
XLogP3.82
TPSA77.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401581
1-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19280821
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19344014
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
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340408
1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445881
4-bromo-1-ethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476743
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-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334410

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19344054) is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea is CCn1ncc(Cn2cc(NC(=S)Nc3cnn(Cc4cccc(C)c4)c3)cn2)c1C.
What is the InChIKey of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is YWARCVZYZBAPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8S/c1-4-30-17(3)19(9-25-30)13-29-15-21(11-24-29)27-22(31)26-20-10-23-28(14-20)12-18-7-5-6-16(2)8-18/h5-11,14-15H,4,12-13H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea?
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 434.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).