N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

C21H23FN6S — CID 126467628

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCCn1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)c(C)n1
InChIInChI=1S/C21H23FN6S/c1-4-27-13-17(14(2)25-27)11-23-21-24-15(3)20(29-21)19-9-10-28(26-19)12-16-7-5-6-8-18(16)22/h5-10,13H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyCLMKXZIKGQZNNQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.64
Rot. Bonds7

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 126467628) has the molecular formula C21H23FN6S and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID126467628
Molecular FormulaC21H23FN6S
Molecular Weight410.52 g/mol
Exact Mass410.17
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCCn1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)c(C)n1
InChIInChI=1S/C21H23FN6S/c1-4-27-13-17(14(2)25-27)11-23-21-24-15(3)20(29-21)19-9-10-28(26-19)12-16-7-5-6-8-18(16)22/h5-10,13H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyCLMKXZIKGQZNNQ-UHFFFAOYSA-N
XLogP4.64
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (CID 126467628) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is CCn1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is CLMKXZIKGQZNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6S/c1-4-27-13-17(14(2)25-27)11-23-21-24-15(3)20(29-21)19-9-10-28(26-19)12-16-7-5-6-8-18(16)22/h5-10,13H,4,11-12H2,1-3H3,(H,23,24).
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 410.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 126467628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).