(3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol

C26H38Br2N8O2 — CID 164951066

IUPAC(3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C(C)(C)C)nc2Br)cn1.CCn1cc(C(O)c2cn(C(C)(C)C)nc2Br)cn1
InChIInChI=1S/2C13H19BrN4O/c2*1-5-17-7-9(6-15-17)11(19)10-8-18(13(2,3)4)16-12(10)14/h2*6-8,11,19H,5H2,1-4H3
InChIKeyANOSKVJOJZPQIF-UHFFFAOYSA-N
MW654.45 g/mol
LogP5.40
Rot. Bonds6

About (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol

(3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol (PubChem CID 164951066) has the molecular formula C26H38Br2N8O2 and a molecular weight of 654.45 g/mol. Its IUPAC name is (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
PubChem CID164951066
Molecular FormulaC26H38Br2N8O2
Molecular Weight654.45 g/mol
Exact Mass652.15
IUPAC Name(3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
SMILESCCn1cc(C(O)c2cn(C(C)(C)C)nc2Br)cn1.CCn1cc(C(O)c2cn(C(C)(C)C)nc2Br)cn1
InChIInChI=1S/2C13H19BrN4O/c2*1-5-17-7-9(6-15-17)11(19)10-8-18(13(2,3)4)16-12(10)14/h2*6-8,11,19H,5H2,1-4H3
InChIKeyANOSKVJOJZPQIF-UHFFFAOYSA-N
XLogP5.40
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.45
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(3-Bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
CID 164718784
(3-Bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
CID 164718961
(3-Bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol
CID 164719068
(3-Bromo-1-methylpyrazol-4-yl)-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methanol
CID 164719223
3-Bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methanol
CID 164947797
(3-Bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol
CID 164981666
3-Bromo-1-methyl-4-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2-methylpropyl)pyrazol-4-yl]methanol
CID 164982935
(5-Bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole
CID 164991821
3-Bromo-4-[[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-chloro-1-(2,2-difluoroethyl)pyrazol-4-yl]methanol
CID 165001639
5-Bromo-4-iodo-1-methylpyrazole;(5-bromo-1-methylpyrazol-4-yl)-(1-ethyl-5-iodopyrazol-4-yl)methanol;1-ethyl-5-iodopyrazole-4-carbaldehyde
CID 165005829
3-Bromo-1-ethyl-4-iodopyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 165014275
5-Bromo-1-ethyl-4-iodopyrazole;(5-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
CID 165016579

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol?
The IUPAC name of (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol (CID 164951066) is (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol.
What is the SMILES notation for (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol?
The canonical SMILES for (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C(C)(C)C)nc2Br)cn1.CCn1cc(C(O)c2cn(C(C)(C)C)nc2Br)cn1.
What is the InChIKey of (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol?
The InChIKey is ANOSKVJOJZPQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H19BrN4O/c2*1-5-17-7-9(6-15-17)11(19)10-8-18(13(2,3)4)16-12(10)14/h2*6-8,11,19H,5H2,1-4H3.
What are the key properties of (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol?
(3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 654.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 164951066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).