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

C18H25ClN8S — CID 19572831

IUPAC1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)NCCCn3cc(Cl)c(C)n3)cn2)c1C
InChIInChI=1S/C18H25ClN8S/c1-4-27-14(3)15(8-22-27)10-26-11-16(9-21-26)23-18(28)20-6-5-7-25-12-17(19)13(2)24-25/h8-9,11-12H,4-7,10H2,1-3H3,(H2,20,23,28)
InChIKeyADMCZQRMXDTSOL-UHFFFAOYSA-N
MW420.97 g/mol
LogP2.99
Rot. Bonds8

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

1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19572831) has the molecular formula C18H25ClN8S and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID19572831
Molecular FormulaC18H25ClN8S
Molecular Weight420.97 g/mol
Exact Mass420.16
IUPAC Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)NCCCn3cc(Cl)c(C)n3)cn2)c1C
InChIInChI=1S/C18H25ClN8S/c1-4-27-14(3)15(8-22-27)10-26-11-16(9-21-26)23-18(28)20-6-5-7-25-12-17(19)13(2)24-25/h8-9,11-12H,4-7,10H2,1-3H3,(H2,20,23,28)
InChIKeyADMCZQRMXDTSOL-UHFFFAOYSA-N
XLogP2.99
TPSA77.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334410
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445881
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
CID 19325091
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
CID 17299784
1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445884
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]thiourea
CID 19573232
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
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289692
4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574537

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 19572831) is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is CCn1ncc(Cn2cc(NC(=S)NCCCn3cc(Cl)c(C)n3)cn2)c1C.
What is the InChIKey of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is ADMCZQRMXDTSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN8S/c1-4-27-14(3)15(8-22-27)10-26-11-16(9-21-26)23-18(28)20-6-5-7-25-12-17(19)13(2)24-25/h8-9,11-12H,4-7,10H2,1-3H3,(H2,20,23,28).
What are the key properties of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 420.97 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19572831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).