(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole

C20H24Br2N6OS2 — CID 165014205

IUPAC(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole
SMILESCCc1cc(C(O)c2cn(C)nc2Br)sn1.CCc1cc(Cc2cn(C)nc2Br)sn1
InChIInChI=1S/C10H12BrN3OS.C10H12BrN3S/c1-3-6-4-8(16-13-6)9(15)7-5-14(2)12-10(7)11;1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11/h4-5,9,15H,3H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyKDXWVZWKIGIHHE-UHFFFAOYSA-N
MW588.40 g/mol
LogP5.08
Rot. Bonds6

About (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole

(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole (PubChem CID 165014205) has the molecular formula C20H24Br2N6OS2 and a molecular weight of 588.40 g/mol. Its IUPAC name is (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole.

Molecular Properties

Compound Name(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole
PubChem CID165014205
Molecular FormulaC20H24Br2N6OS2
Molecular Weight588.40 g/mol
Exact Mass585.98
IUPAC Name(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole
SMILESCCc1cc(C(O)c2cn(C)nc2Br)sn1.CCc1cc(Cc2cn(C)nc2Br)sn1
InChIInChI=1S/C10H12BrN3OS.C10H12BrN3S/c1-3-6-4-8(16-13-6)9(15)7-5-14(2)12-10(7)11;1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11/h4-5,9,15H,3H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyKDXWVZWKIGIHHE-UHFFFAOYSA-N
XLogP5.08
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3-Bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-thiazol-3-yl)methanol
CID 164718685
(3-Bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol
CID 164718734
3-Bromo-4-[[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol
CID 164978719
(3-Bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-thiazol-3-yl)methanol;3-[(3-bromo-1-methylpyrazol-4-yl)methyl]-5-ethyl-1,2-thiazole
CID 164986188
3-Bromo-4-[[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol
CID 165003879
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;3-ethyl-1,2-thiazole-5-carbaldehyde
CID 165019433
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(5-ethyl-1,2-thiazol-3-yl)methanol;5-ethyl-1,2-thiazole-3-carbaldehyde
CID 165023648
3-Bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
CID 165030883
3-Bromo-4-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methanol
CID 165093784
[3-Bromo-1-[2-[5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1,2-thiazol-3-yl]propyl]pyrazol-4-yl]-(3-ethyl-1,2-thiazol-5-yl)methanol
CID 169896623

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole?
The IUPAC name of (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole (CID 165014205) is (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole.
What is the SMILES notation for (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole?
The canonical SMILES for (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole is CCc1cc(C(O)c2cn(C)nc2Br)sn1.CCc1cc(Cc2cn(C)nc2Br)sn1.
What is the InChIKey of (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole?
The InChIKey is KDXWVZWKIGIHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3OS.C10H12BrN3S/c1-3-6-4-8(16-13-6)9(15)7-5-14(2)12-10(7)11;1-3-8-5-9(15-13-8)4-7-6-14(2)12-10(7)11/h4-5,9,15H,3H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole?
(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole has a molecular weight of 588.40 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1,2-thiazol-5-yl)methanol;5-[(3-bromo-1-methylpyrazol-4-yl)methyl]-3-ethyl-1,2-thiazole is sourced from PubChem (CID 165014205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).