3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile

C10H12BrN3O — CID 143190158

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile
SMILESCOC1(C#N)CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C10H12BrN3O/c1-15-10(7-12)2-8(3-10)5-14-6-9(11)4-13-14/h4,6,8H,2-3,5H2,1H3
InChIKeyCJQIHOOCRXBZGL-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.96
Rot. Bonds3

About 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile

3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile (PubChem CID 143190158) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile
PubChem CID143190158
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile
SMILESCOC1(C#N)CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C10H12BrN3O/c1-15-10(7-12)2-8(3-10)5-14-6-9(11)4-13-14/h4,6,8H,2-3,5H2,1H3
InChIKeyCJQIHOOCRXBZGL-UHFFFAOYSA-N
XLogP1.96
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
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1-[(4-bromopyrazol-1-yl)methyl]cyclopropane-1-carbonitrile
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4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
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5-bromo-2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methoxypyrimidine
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4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole
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4-bromo-1-(oxiran-2-ylmethyl)pyrazole
CID 61034660
4-bromo-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazole;hydrochloride
CID 165429520
2-[1-(4-bromopyrazol-1-yl)-3-methoxycyclobutyl]acetonitrile
CID 130339257
4-bromo-1-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl]pyrazole
CID 165429536
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile
CID 154580684
4-bromo-1-(2-methoxyethyl)pyrazole
CID 23247855
(5R)-5-[(4-bromopyrazol-1-yl)methyl]pyrrolidin-2-one
CID 138553889

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile (CID 143190158) is 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile is COC1(C#N)CC(Cn2cc(Br)cn2)C1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile?
The InChIKey is CJQIHOOCRXBZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-15-10(7-12)2-8(3-10)5-14-6-9(11)4-13-14/h4,6,8H,2-3,5H2,1H3.
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile?
3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile has a molecular weight of 270.13 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromopyrazol-1-yl)methyl]-1-methoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 143190158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).