3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol

C26H34Br2N8O — CID 165038446

IUPAC3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
SMILESCCn1cc(C(O)c2cnn(CC3CC3)c2)c(Br)n1.CCn1cc(Cc2cnn(CC3CC3)c2)c(Br)n1
InChIInChI=1S/C13H17BrN4O.C13H17BrN4/c1-2-17-8-11(13(14)16-17)12(19)10-5-15-18(7-10)6-9-3-4-9;1-2-17-9-12(13(14)16-17)5-11-6-15-18(8-11)7-10-3-4-10/h5,7-9,12,19H,2-4,6H2,1H3;6,8-10H,2-5,7H2,1H3
InChIKeyNTBFECIBUNSISN-UHFFFAOYSA-N
MW634.42 g/mol
LogP5.22
Rot. Bonds10

About 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol

3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol (PubChem CID 165038446) has the molecular formula C26H34Br2N8O and a molecular weight of 634.42 g/mol. Its IUPAC name is 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
PubChem CID165038446
Molecular FormulaC26H34Br2N8O
Molecular Weight634.42 g/mol
Exact Mass632.12
IUPAC Name3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
SMILESCCn1cc(C(O)c2cnn(CC3CC3)c2)c(Br)n1.CCn1cc(Cc2cnn(CC3CC3)c2)c(Br)n1
InChIInChI=1S/C13H17BrN4O.C13H17BrN4/c1-2-17-8-11(13(14)16-17)12(19)10-5-15-18(7-10)6-9-3-4-9;1-2-17-9-12(13(14)16-17)5-11-6-15-18(8-11)7-10-3-4-10/h5,7-9,12,19H,2-4,6H2,1H3;6,8-10H,2-5,7H2,1H3
InChIKeyNTBFECIBUNSISN-UHFFFAOYSA-N
XLogP5.22
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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-tert-butylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
CID 164951066
3-Bromo-1-(difluoromethyl)-4-iodopyrazole;[3-bromo-1-(difluoromethyl)pyrazol-4-yl]-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164955834
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
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
3-Bromo-1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole;(3-bromo-1-ethylpyrazol-4-yl)-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165016710

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol?
The IUPAC name of 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol (CID 165038446) is 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol?
The canonical SMILES for 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol is CCn1cc(C(O)c2cnn(CC3CC3)c2)c(Br)n1.CCn1cc(Cc2cnn(CC3CC3)c2)c(Br)n1.
What is the InChIKey of 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol?
The InChIKey is NTBFECIBUNSISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O.C13H17BrN4/c1-2-17-8-11(13(14)16-17)12(19)10-5-15-18(7-10)6-9-3-4-9;1-2-17-9-12(13(14)16-17)5-11-6-15-18(8-11)7-10-3-4-10/h5,7-9,12,19H,2-4,6H2,1H3;6,8-10H,2-5,7H2,1H3.
What are the key properties of 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol?
3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol has a molecular weight of 634.42 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-ethylpyrazole;(3-bromo-1-ethylpyrazol-4-yl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 165038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).